2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid

C78H105Cl3N19O9P3 — CID 157487789

IUPAC2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(N(C)c2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(NCc2ccccc2P(=O)(O)O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(NC2CCCCC2C(N)=O)n1
InChIInChI=1S/C30H41ClN7O2P.C28H37ClN7O4P.C20H27ClN5O3P/c1-35-16-18-38(19-17-35)22-12-14-37(15-13-22)23-10-11-25(27(20-23)40-3)33-30-32-21-24(31)29(34-30)36(2)26-8-6-7-9-28(26)41(4,5)39;1-34-13-15-36(16-14-34)21-9-11-35(12-10-21)22-7-8-24(25(17-22)40-2)32-28-31-19-23(29)27(33-28)30-18-20-5-3-4-6-26(20)41(37,38)39;1-29-17-10-12(30(2,3)28)8-9-16(17)25-20-23-11-14(21)19(26-20)24-15-7-5-4-6-13(15)18(22)27/h6-11,20-22H,12-19H2,1-5H3,(H,32,33,34);3-8,17,19,21H,9-16,18H2,1-2H3,(H2,37,38,39)(H2,30,31,32,33);8-11,13,15H,4-7H2,1-3H3,(H2,22,27)(H2,23,24,25,26)
InChIKeyBWXMQSDIZUVMRE-UHFFFAOYSA-N
MW1652.10 g/mol
LogP12.21
Rot. Bonds24

About 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid

2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid (PubChem CID 157487789) has the molecular formula C78H105Cl3N19O9P3 and a molecular weight of 1652.10 g/mol. Its IUPAC name is 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid
PubChem CID157487789
Molecular FormulaC78H105Cl3N19O9P3
Molecular Weight1652.10 g/mol
Exact Mass1649.66
IUPAC Name2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(N(C)c2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(NCc2ccccc2P(=O)(O)O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(NC2CCCCC2C(N)=O)n1
InChIInChI=1S/C30H41ClN7O2P.C28H37ClN7O4P.C20H27ClN5O3P/c1-35-16-18-38(19-17-35)22-12-14-37(15-13-22)23-10-11-25(27(20-23)40-3)33-30-32-21-24(31)29(34-30)36(2)26-8-6-7-9-28(26)41(4,5)39;1-34-13-15-36(16-14-34)21-9-11-35(12-10-21)22-7-8-24(25(17-22)40-2)32-28-31-19-23(29)27(33-28)30-18-20-5-3-4-6-26(20)41(37,38)39;1-29-17-10-12(30(2,3)28)8-9-16(17)25-20-23-11-14(21)19(26-20)24-15-7-5-4-6-13(15)18(22)27/h6-11,20-22H,12-19H2,1-5H3,(H,32,33,34);3-8,17,19,21H,9-16,18H2,1-2H3,(H2,37,38,39)(H2,30,31,32,33);8-11,13,15H,4-7H2,1-3H3,(H2,22,27)(H2,23,24,25,26)
InChIKeyBWXMQSDIZUVMRE-UHFFFAOYSA-N
XLogP12.21
TPSA322.62 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001652.10
LogP ≤ 512.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid with MolForge

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Related Compounds

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1-[4-[4-[[2-[4-(4-Acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone
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CID 68165310
5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 89946623
N-[3-[[[2-[4-[4-[3-[[2-(2-adamantyl)acetyl]amino]propyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
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N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
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2-[[5-Chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 146369245

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid?
The IUPAC name of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid (CID 157487789) is 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid.
What is the SMILES notation for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid?
The canonical SMILES for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(N(C)c2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(NCc2ccccc2P(=O)(O)O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(NC2CCCCC2C(N)=O)n1.
What is the InChIKey of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid?
The InChIKey is BWXMQSDIZUVMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN7O2P.C28H37ClN7O4P.C20H27ClN5O3P/c1-35-16-18-38(19-17-35)22-12-14-37(15-13-22)23-10-11-25(27(20-23)40-3)33-30-32-21-24(31)29(34-30)36(2)26-8-6-7-9-28(26)41(4,5)39;1-34-13-15-36(16-14-34)21-9-11-35(12-10-21)22-7-8-24(25(17-22)40-2)32-28-31-19-23(29)27(33-28)30-18-20-5-3-4-6-26(20)41(37,38)39;1-29-17-10-12(30(2,3)28)8-9-16(17)25-20-23-11-14(21)19(26-20)24-15-7-5-4-6-13(15)18(22)27/h6-11,20-22H,12-19H2,1-5H3,(H,32,33,34);3-8,17,19,21H,9-16,18H2,1-2H3,(H2,37,38,39)(H2,30,31,32,33);8-11,13,15H,4-7H2,1-3H3,(H2,22,27)(H2,23,24,25,26).
What are the key properties of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid?
2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid has a molecular weight of 1652.10 g/mol, XLogP of 12.21, 24 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine;[2-[[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]phosphonic acid is sourced from PubChem (CID 157487789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).