ISDA: 9JQ1

A1ECU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ECU

IUPAC Name: 2,2-bis(chloranyl)-~{N}-[5-[[5-chloranyl-4-[(2-dimethylphosphorylphenyl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ccnc(Nc3ccc(N4CCC(N5CCNCC5)CC4)cc3)n2)cc1

InChI: InChI=1S/C25H31N7/c1-2-4-20(5-3-1)28-24-10-13-27-25(30-24)29-21-6-8-22(9-7-21)31-16-11-23(12-17-31)32-18-14-26-15-19-32/h1-10,13,23,26H,11-12,14-19H2,(H2,27,28,29,30)

InChI Key: CDJILUVFPDTWPJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C31 H40 Cl3 N8 O3 P

Molecular weight: 710.034

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 3

Rotatable Bonds: 14

Heavy Atoms: 46

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,2-bis(chloranyl)-~{N}-[5-[[5-chloranyl-4-[(2-dimethylphosphorylphenyl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C31H40Cl3N8O3P/c1-40-13-15-41(16-14-40)20-9-11-42(12-10-20)25-18-26(45-2)24(17-23(25)37-30(43)28(33)34)38-31-35-19-21(32)29(39-31)36-22-7-5-6-8-27(22)46(3,4)44/h5-8,17-20,28H,9-16H2,1-4H3,(H,37,43)(H2,35,36,38,39)
InChIKey	InChI	1.06	WKUTZQYPDRJNAE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(N2CCC(CC2)N3CCN(C)CC3)c(NC(=O)C(Cl)Cl)cc1Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4
SMILES	CACTVS	3.385	COc1cc(N2CCC(CC2)N3CCN(C)CC3)c(NC(=O)C(Cl)Cl)cc1Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)C2CCN(CC2)c3cc(c(cc3NC(=O)C(Cl)Cl)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl)OC
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)C2CCN(CC2)c3cc(c(cc3NC(=O)C(Cl)Cl)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl)OC

Chemical Database Mapping

Database	Reference ID
PubChem	175684255
SureChEMBL	31196993

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