ISDA: 11SD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DAI

IUPAC Name: (2S)-2-(4-chlorophenyl)-2-cyclopentyl-N-{2-[(E)-iminomethyl]pyrimidin-5-yl}acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cncnc1)[C@H](c1ccccc1)C1CCCC1

InChI: InChI=1S/C17H19N3O/c21-17(20-15-10-18-12-19-11-15)16(14-8-4-5-9-14)13-6-2-1-3-7-13/h1-3,6-7,10-12,14,16H,4-5,8-9H2,(H,20,21)/t16-/m1/s1

InChI Key: XESOUPFTHJPEQE-MRXNPFEDSA-N

Physiochemical Descriptor:

Formula: C18 H19 Cl N4 O

Molecular weight: 342.823

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2S)-2-(4-chlorophenyl)-2-cyclopentyl-N-{2-[(E)-iminomethyl]pyrimidin-5-yl}acetamide
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-(4-chlorophenyl)-2-cyclopentyl-~{N}-[2-(iminomethyl)pyrimidin-5-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N=Cc1ncc(NC(=O)C(c2ccc(Cl)cc2)C2CCCC2)cn1
InChI	InChI	1.06	InChI=1S/C18H19ClN4O/c19-14-7-5-13(6-8-14)17(12-3-1-2-4-12)18(24)23-15-10-21-16(9-20)22-11-15/h5-12,17,20H,1-4H2,(H,23,24)/t17-/m0/s1
InChIKey	InChI	1.06	ADKDLGMGNBEQLH-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(cc1)[C@H](C2CCCC2)C(=O)Nc3cnc(C=N)nc3
SMILES	CACTVS	3.385	Clc1ccc(cc1)[CH](C2CCCC2)C(=O)Nc3cnc(C=N)nc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1[C@H](C2CCCC2)C(=O)Nc3cnc(nc3)C=N)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(C2CCCC2)C(=O)Nc3cnc(nc3)C=N)Cl