ISDA: 31WC

A1KCR
EDO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KCR

IUPAC Name: 2-cyclopropyl-8-(3-methoxy-1-methyl-pyrazol-4-yl)-3-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrido[3,4-b]pyrazin-5-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc2c(-c3nc4cncc(-c5cn[nH]c5)c4nc3C3CC3)cncc2[nH]1

InChI: InChI=1S/C19H14N8/c1-2-10(1)16-19(13-6-21-7-14-17(13)23-9-22-14)26-15-8-20-5-12(18(15)27-16)11-3-24-25-4-11/h3-10H,1-2H2,(H,22,23)(H,24,25)

InChI Key: WZMLFZROKFHKCZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H21 N9 O

Molecular weight: 427.462

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-cyclopropyl-8-(3-methoxy-1-methyl-pyrazol-4-yl)-3-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrido[3,4-b]pyrazin-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H21N9O/c1-30-10-26-17-13(6-24-8-15(17)30)19-16(11-4-5-11)27-18-12(7-25-21(23)20(18)28-19)14-9-31(2)29-22(14)32-3/h6-11H,4-5H2,1-3H3,(H2,23,25)
InChIKey	InChI	1.06	STFOSYRXLJLFQN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1nn(C)cc1c2cnc(N)c3nc(c(nc23)C4CC4)c5cncc6n(C)cnc56
SMILES	CACTVS	3.385	COc1nn(C)cc1c2cnc(N)c3nc(c(nc23)C4CC4)c5cncc6n(C)cnc56
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)OC)c2cnc(c3c2nc(c(n3)c4cncc5c4ncn5C)C6CC6)N
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)OC)c2cnc(c3c2nc(c(n3)c4cncc5c4ncn5C)C6CC6)N

Feedback Form