ISDA: 15AT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PR6

IUPAC Name: methyl 4-{[(5S)-2-oxo-5-phenylpyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

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: C18 H17 N5 O3

Molecular weight: 351.359

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	methyl 4-{[(5S)-2-oxo-5-phenylpyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
OpenEye OEToolkits	3.1.0.0	methyl 4-[[(5~{S})-2-oxidanylidene-5-phenyl-pyrrolidin-1-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OC)c1cc2c(ncnc2[NH]1)NN1C(=O)CCC1c1ccccc1
InChI	InChI	1.06	InChI=1S/C18H17N5O3/c1-26-18(25)13-9-12-16(21-13)19-10-20-17(12)22-23-14(7-8-15(23)24)11-5-3-2-4-6-11/h2-6,9-10,14H,7-8H2,1H3,(H2,19,20,21,22)/t14-/m0/s1
InChIKey	InChI	1.06	NDHOADBHRLPFGB-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c2c1
SMILES	CACTVS	3.385	COC(=O)c1[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COC(=O)c1cc2c([nH]1)ncnc2NN3[C@@H](CCC3=O)c4ccccc4
SMILES	OpenEye OEToolkits	3.1.0.0	COC(=O)c1cc2c([nH]1)ncnc2NN3C(CCC3=O)c4ccccc4