ISDA: 15AW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PQM

IUPAC Name: (5S)-1-[(2-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCN1Nc1ncnc2[nH]ccc12

InChI: InChI=1S/C10H11N5O/c16-8-2-1-5-15(8)14-10-7-3-4-11-9(7)12-6-13-10/h3-4,6H,1-2,5H2,(H2,11,12,13,14)

InChI Key: UYPNVZPFEHFIMT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H16 Cl N5 O

Molecular weight: 293.752

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(5S)-1-[(2-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(5~{S})-1-[(2-chloranyl-5,6-dimethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1c2c(nc(Cl)nc2[NH]c1C)NN1C(=O)CCC1C
InChI	InChI	1.06	InChI=1S/C13H16ClN5O/c1-6-4-5-9(20)19(6)18-12-10-7(2)8(3)15-11(10)16-13(14)17-12/h6H,4-5H2,1-3H3,(H2,15,16,17,18)/t6-/m0/s1
InChIKey	InChI	1.06	FRAOTTILNCEKEC-LURJTMIESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCC(=O)N1Nc2nc(Cl)nc3[nH]c(C)c(C)c23
SMILES	CACTVS	3.385	C[CH]1CCC(=O)N1Nc2nc(Cl)nc3[nH]c(C)c(C)c23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c([nH]c2c1c(nc(n2)Cl)NN3[C@H](CCC3=O)C)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c([nH]c2c1c(nc(n2)Cl)NN3C(CCC3=O)C)C