ISDA: 11SG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DAG

IUPAC Name: (2S)-2-(1-acetylpiperidin-4-yl)-2-(4-chlorophenyl)-N-{2-[(Z)-iminomethyl]pyrimidin-5-yl}acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cncnc1)[C@H](c1ccccc1)C1CCNCC1

InChI: InChI=1S/C17H20N4O/c22-17(21-15-10-19-12-20-11-15)16(13-4-2-1-3-5-13)14-6-8-18-9-7-14/h1-5,10-12,14,16,18H,6-9H2,(H,21,22)/t16-/m1/s1

InChI Key: UXQKSVVHDMZAKZ-MRXNPFEDSA-N

Physiochemical Descriptor:

Formula: C20 H22 Cl N5 O2

Molecular weight: 399.874

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2S)-2-(1-acetylpiperidin-4-yl)-2-(4-chlorophenyl)-N-{2-[(Z)-iminomethyl]pyrimidin-5-yl}acetamide
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-(4-chlorophenyl)-2-(1-ethanoylpiperidin-4-yl)-~{N}-[2-(iminomethyl)pyrimidin-5-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(C)N1CCC(CC1)C(c1ccc(Cl)cc1)C(=O)Nc1cnc(C=N)nc1
InChI	InChI	1.06	InChI=1S/C20H22ClN5O2/c1-13(27)26-8-6-15(7-9-26)19(14-2-4-16(21)5-3-14)20(28)25-17-11-23-18(10-22)24-12-17/h2-5,10-12,15,19,22H,6-9H2,1H3,(H,25,28)/b22-10-/t19-/m1/s1
InChIKey	InChI	1.06	RZLSOKIBZFIWEG-RCECTWRXSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCC(CC1)[C@H](C(=O)Nc2cnc(C=N)nc2)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	CC(=O)N1CCC(CC1)[CH](C(=O)Nc2cnc(C=N)nc2)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[H]/N=C\c1ncc(cn1)NC(=O)[C@H](c2ccc(cc2)Cl)C3CCN(CC3)C(=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC(=O)N1CCC(CC1)C(c2ccc(cc2)Cl)C(=O)Nc3cnc(nc3)C=N