ISDA: 9Z2S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CZ3

IUPAC Name: 6-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]-N-methyl-4-[(propan-2-yl)amino]pyridine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ccnc(C3CC3)n2)nc1

InChI: InChI=1S/C12H12N4/c1-2-7-13-10(3-1)15-11-6-8-14-12(16-11)9-4-5-9/h1-3,6-9H,4-5H2,(H,13,14,15,16)

InChI Key: JQKURDCOQNPILC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H23 N7 O

Molecular weight: 341.411

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 10

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	6-[(6-amino-2-cyclopropylpyrimidin-4-yl)amino]-N-methyl-4-[(propan-2-yl)amino]pyridine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	6-[(6-azanyl-2-cyclopropyl-pyrimidin-4-yl)amino]-~{N}-methyl-4-(propan-2-ylamino)pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)Nc1cc(ncc1C(=O)NC)Nc1cc(N)nc(n1)C1CC1
InChI	InChI	1.06	InChI=1S/C17H23N7O/c1-9(2)21-12-6-14(20-8-11(12)17(25)19-3)23-15-7-13(18)22-16(24-15)10-4-5-10/h6-10H,4-5H2,1-3H3,(H,19,25)(H4,18,20,21,22,23,24)
InChIKey	InChI	1.06	JZWHUUDQWPHFDT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1cnc(Nc2cc(N)nc(n2)C3CC3)cc1NC(C)C
SMILES	CACTVS	3.385	CNC(=O)c1cnc(Nc2cc(N)nc(n2)C3CC3)cc1NC(C)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)Nc1cc(ncc1C(=O)NC)Nc2cc(nc(n2)C3CC3)N
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)Nc1cc(ncc1C(=O)NC)Nc2cc(nc(n2)C3CC3)N