ISDA: 9Z29

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C0I

IUPAC Name: 4-{2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2nc(N3CCC3)nc3c2CCC3)cc1

InChI: InChI=1S/C16H17N3/c1-2-6-12(7-3-1)15-13-8-4-9-14(13)17-16(18-15)19-10-5-11-19/h1-3,6-7H,4-5,8-11H2

InChI Key: KIPGNAXZYFFZLP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H20 N4 O

Molecular weight: 308.378

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-{2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}benzamide
OpenEye OEToolkits	3.1.0.0	4-[2-[(2~{S})-2-methylazetidin-1-yl]-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-4-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)c1ccc(cc1)c1nc(nc2CCCc21)N1CCC1C
InChI	InChI	1.06	InChI=1S/C18H20N4O/c1-11-9-10-22(11)18-20-15-4-2-3-14(15)16(21-18)12-5-7-13(8-6-12)17(19)23/h5-8,11H,2-4,9-10H2,1H3,(H2,19,23)/t11-/m0/s1
InChIKey	InChI	1.06	SLTRTHWSXPODKH-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCN1c2nc3CCCc3c(n2)c4ccc(cc4)C(N)=O
SMILES	CACTVS	3.385	C[CH]1CCN1c2nc3CCCc3c(n2)c4ccc(cc4)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CCN1c2nc3c(c(n2)c4ccc(cc4)C(=O)N)CCC3
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCN1c2nc3c(c(n2)c4ccc(cc4)C(=O)N)CCC3

Chemical Database Mapping

Database	Reference ID
PubChem	165396246
SureChEMBL	SCHEMBL24699435