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Summary Geometry Related PDB entries

A1JG7

Summary

Name:	5-chloranyl-1-[[4-ethoxy-2,6-bis(fluoranyl)phenyl]methyl]-3-[5-methoxy-4-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]pyridin-2-one
Synonyms:	3-(4-((1H-pyrazol-4-yl)amino)-5-methoxypyrimidin-2-yl)-5-chloro-1-(4-ethoxy-2,6-difluorobenzyl)pyridin-2(1H)-one
Formula:	C22 H19 Cl F2 N6 O3
Formal charge:	0
Formula weight:	488.874 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-chloranyl-1-[[4-ethoxy-2,6-bis(fluoranyl)phenyl]methyl]-3-[5-methoxy-4-(1~{H}-pyrazol-4-ylamino)pyrimidin-2-yl]pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H19ClF2N6O3/c1-3-34-14-5-17(24)16(18(25)6-14)11-31-10-12(23)4-15(22(31)32)20-26-9-19(33-2)21(30-20)29-13-7-27-28-8-13/h4-10H,3,11H2,1-2H3,(H,27,28)(H,26,29,30)
InChIKey	InChI	1.06	JCQQCIWAGZYYMS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cc(F)c(CN2C=C(Cl)C=C(C2=O)c3ncc(OC)c(Nc4c[nH]nc4)n3)c(F)c1
SMILES	CACTVS	3.385	CCOc1cc(F)c(CN2C=C(Cl)C=C(C2=O)c3ncc(OC)c(Nc4c[nH]nc4)n3)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1cc(c(c(c1)F)CN2C=C(C=C(C2=O)c3ncc(c(n3)Nc4c[nH]nc4)OC)Cl)F
SMILES	OpenEye OEToolkits	2.0.7	CCOc1cc(c(c(c1)F)CN2C=C(C=C(C2=O)c3ncc(c(n3)Nc4c[nH]nc4)OC)Cl)F

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