ISDA: 15BL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DWC

IUPAC Name: tert-butyl 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: C21 H23 N5 O3

Molecular weight: 393.439

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	tert-butyl 4-{[(5S)-2-oxo-5-phenylpyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
OpenEye OEToolkits	3.1.0.0	~{tert}-butyl 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	CC(C)(C)OC(=O)c1cc2c(ncnc2[NH]1)NN1C(=O)CCC1c1ccccc1
InChI	InChI	1.06	InChI=1S/C21H23N5O3/c1-21(2,3)29-20(28)15-11-14-18(24-15)22-12-23-19(14)25-26-16(9-10-17(26)27)13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3,(H2,22,23,24,25)/t16-/m0/s1
InChIKey	InChI	1.06	GZFYSVCPTGRKCD-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)OC(=O)c1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c2c1
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)c1[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C)OC(=O)c1cc2c([nH]1)ncnc2NN3[C@@H](CCC3=O)c4ccccc4
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)OC(=O)c1cc2c([nH]1)ncnc2NN3C(CCC3=O)c4ccccc4