ISDA: 15BM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DWB

IUPAC Name: 4-{[(2S)-2-methyl-5-oxopyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

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: C12 H14 N6 O2

Molecular weight: 274.279

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-{[(2S)-2-methyl-5-oxopyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
OpenEye OEToolkits	3.1.0.0	4-[[(2~{S})-2-methyl-5-oxidanylidene-pyrrolidin-1-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)c1c[NH]c2ncnc(NN3C(=O)CCC3C)c12
InChI	InChI	1.06	InChI=1S/C12H14N6O2/c1-6-2-3-8(19)18(6)17-12-9-7(10(13)20)4-14-11(9)15-5-16-12/h4-6H,2-3H2,1H3,(H2,13,20)(H2,14,15,16,17)/t6-/m0/s1
InChIKey	InChI	1.06	ODDPRPIYOVICHN-LURJTMIESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCC(=O)N1Nc2ncnc3[nH]cc(C(N)=O)c23
SMILES	CACTVS	3.385	C[CH]1CCC(=O)N1Nc2ncnc3[nH]cc(C(N)=O)c23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CCC(=O)N1Nc2c3c(c[nH]c3ncn2)C(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCC(=O)N1Nc2c3c(c[nH]c3ncn2)C(=O)N