ISDA: 9KOG

A1EGC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EGC

IUPAC Name: 2-[2-[[4-[(8-chloranyl-1,7-naphthyridin-2-yl)amino]cyclohexyl]methylamino]pyrimidin-5-yl]-N-(oxetan-3-yl)ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1cnc(NC[C@H]2CC[C@H](Nc3ccc4ccncc4n3)CC2)nc1)NC1COC1

InChI: InChI=1S/C24H29N7O2/c32-23(30-20-14-33-15-20)9-17-11-27-24(28-12-17)26-10-16-1-4-19(5-2-16)29-22-6-3-18-7-8-25-13-21(18)31-22/h3,6-8,11-13,16,19-20H,1-2,4-5,9-10,14-15H2,(H,29,31)(H,30,32)(H,26,27,28)/t16-,19-

InChI Key: GMAOECFOVNHWRE-RUCARUNLSA-N

Physiochemical Descriptor:

Formula: C24 H28 Cl N7 O2

Molecular weight: 481.978

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[2-[[4-[(8-chloranyl-1,7-naphthyridin-2-yl)amino]cyclohexyl]methylamino]pyrimidin-5-yl]-~{N}-(oxetan-3-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H28ClN7O2/c25-23-22-17(7-8-26-23)3-6-20(32-22)30-18-4-1-15(2-5-18)10-27-24-28-11-16(12-29-24)9-21(33)31-19-13-34-14-19/h3,6-8,11-12,15,18-19H,1-2,4-5,9-10,13-14H2,(H,30,32)(H,31,33)(H,27,28,29)/t15-,18-
InChIKey	InChI	1.06	BDIXGORKHCHMLO-RZDIXWSQSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1nccc2ccc(N[C@@H]3CC[C@H](CC3)CNc4ncc(CC(=O)NC5COC5)cn4)nc12
SMILES	CACTVS	3.385	Clc1nccc2ccc(N[CH]3CC[CH](CC3)CNc4ncc(CC(=O)NC5COC5)cn4)nc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(nc2c1ccnc2Cl)NC3CCC(CC3)CNc4ncc(cn4)CC(=O)NC5COC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc(nc2c1ccnc2Cl)NC3CCC(CC3)CNc4ncc(cn4)CC(=O)NC5COC5

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