ISDA: 15BH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DTW

IUPAC Name: tert-butyl 4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

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: C15 H19 N5 O3

Molecular weight: 317.343

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	tert-butyl 4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
OpenEye OEToolkits	3.1.0.0	~{tert}-butyl 4-[(2-oxidanylidenepyrrolidin-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)NN1CCCC1=O
InChI	InChI	1.06	InChI=1S/C15H19N5O3/c1-15(2,3)23-14(22)10-7-9-12(18-10)16-8-17-13(9)19-20-6-4-5-11(20)21/h7-8H,4-6H2,1-3H3,(H2,16,17,18,19)
InChIKey	InChI	1.06	RIOYPHAMNSXQEM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)OC(=O)c1[nH]c2ncnc(NN3CCCC3=O)c2c1
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)c1[nH]c2ncnc(NN3CCCC3=O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C)OC(=O)c1cc2c([nH]1)ncnc2NN3CCCC3=O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)OC(=O)c1cc2c([nH]1)ncnc2NN3CCCC3=O