Chemical Components in the PDB

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1C9 : Summary

Code

1C9

One-letter code

X

Molecule name

(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide

Synonyms

Dacomitinib

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide
OpenEye OEToolkits 1.7.6 (E)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]-4-piperidin-1-yl-but-2-enamide

Formula

C24 H25 Cl F N5 O2

Formal charge

0

Molecular weight

469.939 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1Cl)Nc4ncnc2c4cc(c(OC)c2)NC(=O)/C=C/CN3CCCCC3
SMILES CACTVS 3.370 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN4CCCCC4
SMILES OpenEye OEToolkits 1.7.6 COc1cc2c(cc1NC(=O)C=CCN3CCCCC3)c(ncn2)Nc4ccc(c(c4)Cl)F
Canonical SMILES CACTVS 3.370 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN4CCCCC4
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc2c(cc1NC(=O)/C=C/CN3CCCCC3)c(ncn2)Nc4ccc(c(c4)Cl)F

IUPAC InChI

InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+

IUPAC InChI key

LVXJQMNHJWSHET-AATRIKPKSA-N
1C9

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-03

Last modified at

2013-01-11

Status

Released

Obsoleted

Not Assigned