ISDA: 8SBC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ZTV

IUPAC Name: (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2nc3nc(N4CCOCC4)cc(N4CCOCC4)c3[nH]2)nc1

InChI: InChI=1S/C19H22N6O2/c1-2-4-20-14(3-1)18-22-17-15(24-5-9-26-10-6-24)13-16(21-19(17)23-18)25-7-11-27-12-8-25/h1-4,13H,5-12H2,(H,21,22,23)

InChI Key: RXFNBEVPAPIPEK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H26 N6 O2

Molecular weight: 394.470

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine
OpenEye OEToolkits	2.0.7	(3~{R})-3-methyl-4-[5-[(3~{S})-3-methylmorpholin-4-yl]-2-pyridin-2-yl-1~{H}-imidazo[4,5-b]pyridin-7-yl]morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1COCCN1c1cc(nc2nc([NH]c21)c1ccccn1)N1CCOCC1C
InChI	InChI	1.06	InChI=1S/C21H26N6O2/c1-14-12-28-9-7-26(14)17-11-18(27-8-10-29-13-15(27)2)23-21-19(17)24-20(25-21)16-5-3-4-6-22-16/h3-6,11,14-15H,7-10,12-13H2,1-2H3,(H,23,24,25)/t14-,15+/m1/s1
InChIKey	InChI	1.06	WJWKTGFLLWKVGW-CABCVRRESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1COCCN1c2cc(N3CCOC[C@H]3C)c4[nH]c(nc4n2)c5ccccn5
SMILES	CACTVS	3.385	C[CH]1COCCN1c2cc(N3CCOC[CH]3C)c4[nH]c(nc4n2)c5ccccn5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1COCCN1c2cc(nc3c2[nH]c(n3)c4ccccn4)N5CCOC[C@@H]5C
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1c2cc(nc3c2[nH]c(n3)c4ccccn4)N5CCOCC5C

Chemical Database Mapping

Database	Reference ID
PubChem	168429814