ISDA: 9RJ4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JG7

IUPAC 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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c(-c2nccc(Nc3cn[nH]c3)n2)cccn1Cc1ccccc1

InChI: InChI=1S/C19H16N6O/c26-19-16(7-4-10-25(19)13-14-5-2-1-3-6-14)18-20-9-8-17(24-18)23-15-11-21-22-12-15/h1-12H,13H2,(H,21,22)(H,20,23,24)

InChI Key: GNXMPAXJXYLVOW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H19 Cl F2 N6 O3

Molecular weight: 488.874

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
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