ISDA: 15BG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DTV

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC[C@@H](c2ccccc2)N1Nc1ncnc2[nH]ccc12

InChI: InChI=1S/C16H15N5O/c22-14-7-6-13(11-4-2-1-3-5-11)21(14)20-16-12-8-9-17-15(12)18-10-19-16/h1-5,8-10,13H,6-7H2,(H2,17,18,19,20)/t13-/m0/s1

InChI Key: BRDHFMKKZPBXER-ZDUSSCGKSA-N

Physiochemical Descriptor:

Formula: C17 H16 N6 O2

Molecular weight: 336.348

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-{[(5S)-2-oxo-5-phenylpyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
OpenEye OEToolkits	3.1.0.0	4-[[(5~{S})-2-oxidanylidene-5-phenyl-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)CCC3c3ccccc3)c12
InChI	InChI	1.06	InChI=1S/C17H16N6O2/c18-15(25)11-8-19-16-14(11)17(21-9-20-16)22-23-12(6-7-13(23)24)10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H2,18,25)(H2,19,20,21,22)/t12-/m0/s1
InChIKey	InChI	1.06	KABZWEYACQEYPF-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c12
SMILES	CACTVS	3.385	NC(=O)c1c[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)C(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)C(=O)N