ISDA: 15EJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D0M

IUPAC Name: N-[(1-aminocyclopropyl)methyl]-4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCC1CC1)c1cc2c(NN3CCCC3=O)ncnc2[nH]1

InChI: InChI=1S/C15H18N6O2/c22-12-2-1-5-21(12)20-14-10-6-11(19-13(10)17-8-18-14)15(23)16-7-9-3-4-9/h6,8-9H,1-5,7H2,(H,16,23)(H2,17,18,19,20)

InChI Key: ZUSKLUJJTYMHMX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H19 N7 O2

Molecular weight: 329.357

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(1-aminocyclopropyl)methyl]-4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(1-azanylcyclopropyl)methyl]-4-[(2-oxidanylidenepyrrolidin-1-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC1(CC1)CNC(=O)c1cc2c(ncnc2[NH]1)NN1CCCC1=O
InChI	InChI	1.06	InChI=1S/C15H19N7O2/c16-15(3-4-15)7-17-14(24)10-6-9-12(20-10)18-8-19-13(9)21-22-5-1-2-11(22)23/h6,8H,1-5,7,16H2,(H,17,24)(H2,18,19,20,21)
InChIKey	InChI	1.06	DHTMOCHKGWPSQQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1(CC1)CNC(=O)c2[nH]c3ncnc(NN4CCCC4=O)c3c2
SMILES	CACTVS	3.385	NC1(CC1)CNC(=O)c2[nH]c3ncnc(NN4CCCC4=O)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c2c([nH]c1C(=O)NCC3(CC3)N)ncnc2NN4CCCC4=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c2c([nH]c1C(=O)NCC3(CC3)N)ncnc2NN4CCCC4=O