ISDA: 32AW

A1KBG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KBG

IUPAC Name: 4-[[[6-[5-chloranyl-2-[[4-[[(2~{R})-1-methoxypropan-2-yl]amino]phenyl]amino]pyridin-4-yl]pyridin-2-yl]amino]methyl]oxane-4-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2cc(-c3cccc(NCC4CCOCC4)n3)ccn2)cc1

InChI: InChI=1S/C22H24N4O/c1-2-5-19(6-3-1)25-22-15-18(9-12-23-22)20-7-4-8-21(26-20)24-16-17-10-13-27-14-11-17/h1-9,12,15,17H,10-11,13-14,16H2,(H,23,25)(H,24,26)

InChI Key: TXZSJWUPCRGJAQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H31 Cl N6 O2

Molecular weight: 507.027

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 12

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[[[6-[5-chloranyl-2-[[4-[[(2~{R})-1-methoxypropan-2-yl]amino]phenyl]amino]pyridin-4-yl]pyridin-2-yl]amino]methyl]oxane-4-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H31ClN6O2/c1-19(16-35-2)32-20-6-8-21(9-7-20)33-26-14-22(23(28)15-30-26)24-4-3-5-25(34-24)31-18-27(17-29)10-12-36-13-11-27/h3-9,14-15,19,32H,10-13,16,18H2,1-2H3,(H,30,33)(H,31,34)/t19-/m1/s1
InChIKey	InChI	1.06	UVPKAZQHBPKUOM-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	COC[C@@H](C)Nc1ccc(Nc2cc(c(Cl)cn2)c3cccc(NCC4(CCOCC4)C#N)n3)cc1
SMILES	CACTVS	3.385	COC[CH](C)Nc1ccc(Nc2cc(c(Cl)cn2)c3cccc(NCC4(CCOCC4)C#N)n3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](COC)Nc1ccc(cc1)Nc2cc(c(cn2)Cl)c3cccc(n3)NCC4(CCOCC4)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(COC)Nc1ccc(cc1)Nc2cc(c(cn2)Cl)c3cccc(n3)NCC4(CCOCC4)C#N

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