ISDA: 9RS1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JI8

IUPAC Name: 4-[[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-4-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNc2cc(N3CCC(CNc4ccc(CN5CCCCC5)cc4)CC3)ncn2)cc1

InChI: InChI=1S/C29H38N6/c1-3-7-24(8-4-1)21-31-28-19-29(33-23-32-28)35-17-13-25(14-18-35)20-30-27-11-9-26(10-12-27)22-34-15-5-2-6-16-34/h1,3-4,7-12,19,23,25,30H,2,5-6,13-18,20-22H2,(H,31,32,33)

InChI Key: XSFVIDJQUQKYIR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C31 H42 N6 O2

Molecular weight: 530.704

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 13

Heavy Atoms: 39

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-4-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C31H42N6O2/c1-30(2)10-14-36(15-11-30)21-25-8-9-26(27(38)18-25)33-22-31(39)12-16-37(17-13-31)29-19-28(34-23-35-29)32-20-24-6-4-3-5-7-24/h3-9,18-19,23,33,38-39H,10-17,20-22H2,1-2H3,(H,32,34,35)
InChIKey	InChI	1.06	LGMWZDAECPCPJC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(NCc5ccccc5)ncn4)c(O)c2
SMILES	CACTVS	3.385	CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(NCc5ccccc5)ncn4)c(O)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)Cc2ccc(c(c2)O)NCC3(CCN(CC3)c4cc(ncn4)NCc5ccccc5)O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)Cc2ccc(c(c2)O)NCC3(CCN(CC3)c4cc(ncn4)NCc5ccccc5)O)C

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