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KIM : Summary
Code
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KIM
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One-letter code
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X
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Molecule name
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N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
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Systematic names
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Formula
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C22 H24 N6 O3
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Formal charge
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0
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Molecular weight
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420.464 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O(c1cc(cc(OC)c1OC)Nc2nccc(n2)N(c3ccc4c(c3)nnc4C)C)C |
SMILES
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CACTVS |
3.341 |
COc1cc(Nc2nccc(n2)N(C)c3ccc4c([nH]nc4C)c3)cc(OC)c1OC |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c2ccc(cc2[nH]n1)N(C)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC |
Canonical SMILES
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CACTVS |
3.341 |
COc1cc(Nc2nccc(n2)N(C)c3ccc4c([nH]nc4C)c3)cc(OC)c1OC |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c2ccc(cc2[nH]n1)N(C)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC |
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IUPAC InChI | InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25) |
IUPAC InChI key | FLXGQDHYCWXTAI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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55 (31 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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2008-03-13
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Last modified at
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2011-06-04
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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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