ISDA: 5FXS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: OZN

IUPAC Name: 2-[4-[4-[[(6Z)-5-chloranyl-6-pyrazolo[1,5-a]pyridin-3-ylidene-1H-pyrimidin-2-yl]amino]-3,5-dimethyl-pyrazol-1-yl]piperidin-1-yl]-N,N-dimethyl-ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccn2ncc(-c3ccnc(Nc4cnn(C5CCNCC5)c4)n3)c2c1

InChI: InChI=1S/C19H20N8/c1-2-10-26-18(3-1)16(12-23-26)17-6-9-21-19(25-17)24-14-11-22-27(13-14)15-4-7-20-8-5-15/h1-3,6,9-13,15,20H,4-5,7-8H2,(H,21,24,25)

InChI Key: PQEMUOCXAGFDKH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H30 Cl N9 O

Molecular weight: 508.018

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[4-[4-[(5-chloranyl-4-pyrazolo[1,5-a]pyridin-3-yl-pyrimidin-2-yl)amino]-3,5-dimethyl-pyrazol-1-yl]piperidin-1-yl]-~{N},~{N}-dimethyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H30ClN9O/c1-16-23(17(2)35(31-16)18-8-11-33(12-9-18)15-22(36)32(3)4)29-25-27-14-20(26)24(30-25)19-13-28-34-10-6-5-7-21(19)34/h5-7,10,13-14,18H,8-9,11-12,15H2,1-4H3,(H,27,29,30)
InChIKey	InChI	1.06	FDWQWRCUIAECJN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)CN1CCC(CC1)n2nc(C)c(Nc3ncc(Cl)c(n3)c4cnn5ccccc45)c2C
SMILES	CACTVS	3.385	CN(C)C(=O)CN1CCC(CC1)n2nc(C)c(Nc3ncc(Cl)c(n3)c4cnn5ccccc45)c2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)C2CCN(CC2)CC(=O)N(C)C)C)Nc3ncc(c(n3)c4cnn5c4cccc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)C2CCN(CC2)CC(=O)N(C)C)C)Nc3ncc(c(n3)c4cnn5c4cccc5)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	122177113
ZINC	ZINC000653899261

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