ISDA: 4K6Z

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 1Q3

IUPAC Name: (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1N=CCc2c(NC3CCCC3)nc(-c3cn[nH]c3)nc21

InChI: InChI=1S/C15H16N6O/c22-15-12-11(5-6-16-15)14(19-10-3-1-2-4-10)21-13(20-12)9-7-17-18-8-9/h6-8,10H,1-5H2,(H,17,18)(H,19,20,21)

InChI Key: XXASOMILUSTROC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H15 N7 O

Molecular weight: 321.337

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile
OpenEye OEToolkits	1.7.6	(1R,2S)-2-[[8-oxidanylidene-2-(1H-pyrazol-4-yl)-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC4CCCC4Nc1nc(nc2c1CC=NC2=O)c3cnnc3
InChI	InChI	1.03	InChI=1S/C16H15N7O/c17-6-9-2-1-3-12(9)21-15-11-4-5-18-16(24)13(11)22-14(23-15)10-7-19-20-8-10/h5,7-9,12H,1-4H2,(H,19,20)(H,21,22,23)/t9-,12-/m0/s1
InChIKey	InChI	1.03	GGNYHYINELGWQU-CABZTGNLSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C1N=CCc2c(N[C@H]3CCC[C@H]3C#N)nc(nc12)c4c[nH]nc4
SMILES	CACTVS	3.370	O=C1N=CCc2c(N[CH]3CCC[CH]3C#N)nc(nc12)c4c[nH]nc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1c(cn[nH]1)c2nc3c(c(n2)N[C@H]4CCC[C@H]4C#N)CC=NC3=O
SMILES	OpenEye OEToolkits	1.7.6	c1c(cn[nH]1)c2nc3c(c(n2)NC4CCCC4C#N)CC=NC3=O

Chemical Database Mapping

Database	Reference ID
PubChem	137347978
ZINC	ZINC000095920652