ISDA: 9YA9

A1CTU
ZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CTU

IUPAC Name: (3R)-3-(6-{[(3R,4R)-1-{5-chloro-4-[(1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-2-yl}-3-methylpiperidin-4-yl]amino}-1-methyl-1H-indazol-3-yl)piperidine-2,6-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC[C@H](c2n[nH]c3cc(NC4CCN(c5nccc(Nc6ccc7c(c6)CC(=O)N7)n5)CC4)ccc23)C(=O)N1

InChI: InChI=1S/C29H29N9O3/c39-25-6-4-21(28(41)35-25)27-20-3-1-19(15-23(20)36-37-27)31-17-8-11-38(12-9-17)29-30-10-7-24(34-29)32-18-2-5-22-16(13-18)14-26(40)33-22/h1-3,5,7,10,13,15,17,21,31H,4,6,8-9,11-12,14H2,(H,33,40)(H,36,37)(H,30,32,34)(H,35,39,41)/t21-/m1/s1

InChI Key: LJGTVMRTNVJODJ-OAQYLSRUSA-N

Physiochemical Descriptor:

Formula: C32 H34 Cl N9 O3

Molecular weight: 628.124

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3R)-3-(6-{[(3R,4R)-1-{5-chloro-4-[(1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-2-yl}-3-methylpiperidin-4-yl]amino}-1-methyl-1H-indazol-3-yl)piperidine-2,6-dione
OpenEye OEToolkits	3.1.0.0	(3~{R})-3-[6-[[(3~{R},4~{R})-1-[5-chloranyl-4-[(1-methyl-2-oxidanylidene-3~{H}-indol-5-yl)amino]pyrimidin-2-yl]-3-methyl-piperidin-4-yl]amino]-1-methyl-indazol-3-yl]piperidine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1Cc2cc(ccc2N1C)Nc1nc(ncc1Cl)N1CCC(Nc2ccc3c(c2)n(C)nc3C2CCC(=O)NC2=O)C(C)C1
InChI	InChI	1.06	InChI=1S/C32H34ClN9O3/c1-17-16-42(32-34-15-23(33)30(38-32)36-19-5-8-25-18(12-19)13-28(44)40(25)2)11-10-24(17)35-20-4-6-21-26(14-20)41(3)39-29(21)22-7-9-27(43)37-31(22)45/h4-6,8,12,14-15,17,22,24,35H,7,9-11,13,16H2,1-3H3,(H,34,36,38)(H,37,43,45)/t17-,22-,24-/m1/s1
InChIKey	InChI	1.06	JALIPZPFONOAJA-CUHUQNRHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(CC[C@H]1Nc2ccc3c(c2)n(C)nc3[C@H]4CCC(=O)NC4=O)c5ncc(Cl)c(Nc6ccc7N(C)C(=O)Cc7c6)n5
SMILES	CACTVS	3.385	C[CH]1CN(CC[CH]1Nc2ccc3c(c2)n(C)nc3[CH]4CCC(=O)NC4=O)c5ncc(Cl)c(Nc6ccc7N(C)C(=O)Cc7c6)n5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CN(CC[C@H]1Nc2ccc3c(c2)n(nc3[C@H]4CCC(=O)NC4=O)C)c5ncc(c(n5)Nc6ccc7c(c6)CC(=O)N7C)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CN(CCC1Nc2ccc3c(c2)n(nc3C4CCC(=O)NC4=O)C)c5ncc(c(n5)Nc6ccc7c(c6)CC(=O)N7C)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	169265838

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