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07J : Summary
Code 
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07J
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One-letter code 
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X
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Molecule name 
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3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea
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Synonyms 
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BGJ398
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Systematic names 
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Formula 
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C26 H31 Cl2 N7 O3
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Formal charge 
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0
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Molecular weight 
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560.475 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1c(OC)cc(OC)c(Cl)c1NC(=O)N(c2ncnc(c2)Nc4ccc(N3CCN(CC)CC3)cc4)C |
SMILES
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CACTVS |
3.370 |
CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2 |
SMILES
|
OpenEye OEToolkits |
1.7.2 |
CCN1CCN(CC1)c2ccc(cc2)Nc3cc(ncn3)N(C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl |
Canonical SMILES
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CACTVS |
3.370 |
CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
CCN1CCN(CC1)c2ccc(cc2)Nc3cc(ncn3)N(C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl |
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IUPAC InChI  | InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31) |
IUPAC InChI key  | QADPYRIHXKWUSV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count 
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69 (38 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2011-09-27
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Last modified at 
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2020-06-17
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Status 
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Released
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Obsoleted 
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Not Assigned
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