2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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

C90H112Cl4N22O16P4S2 — CID 158980400

About 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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 158980400) has the molecular formula C90H112Cl4N22O16P4S2 and a molecular weight of 2087.87 g/mol. Its IUPAC name is 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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 Name: 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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: 158980400
• Molecular Formula: C90H112Cl4N22O16P4S2
• Molecular Weight: 2087.87 g/mol
• Exact Mass: 2084.58
• IUPAC Name: 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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
• SMILES: 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.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(N)(=O)=O)n1.COc1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C28H37ClN7O4P.C23H27ClN5O5PS.C20H27ClN5O3P.C19H21ClN5O4PS/c1-34-13-15-36(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;1-33-20-14-16(36(31,32)29-10-12-34-13-11-29)8-9-18(20)27-23-25-15-17(24)22(28-23)26-19-6-4-5-7-21(19)35(2,3)30;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;1-29-16-10-12(30(2,3)26)8-9-14(16)24-19-22-11-13(20)18(25-19)23-15-6-4-5-7-17(15)31(21,27)28/h3-8,17,19,21H,9-16,18H2,1-2H3,(H2,37,38,39)(H2,30,31,32,33);4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28);8-11,13,15H,4-7H2,1-3H3,(H2,22,27)(H2,23,24,25,26);4-11H,1-3H3,(H2,21,27,28)(H2,22,23,24,25)
• InChIKey: JOXQNXBOJCHFAI-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 504.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2087.87
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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 158980400) is 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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(NCc2ccccc2P(=O)(O)O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(NC2CCCCC2C(N)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(N)(=O)=O)n1.COc1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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 JOXQNXBOJCHFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN7O4P.C23H27ClN5O5PS.C20H27ClN5O3P.C19H21ClN5O4PS/c1-34-13-15-36(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;1-33-20-14-16(36(31,32)29-10-12-34-13-11-29)8-9-18(20)27-23-25-15-17(24)22(28-23)26-19-6-4-5-7-21(19)35(2,3)30;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;1-29-16-10-12(30(2,3)26)8-9-14(16)24-19-22-11-13(20)18(25-19)23-15-6-4-5-7-17(15)31(21,27)28/h3-8,17,19,21H,9-16,18H2,1-2H3,(H2,37,38,39)(H2,30,31,32,33);4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28);8-11,13,15H,4-7H2,1-3H3,(H2,22,27)(H2,23,24,25,26);4-11H,1-3H3,(H2,21,27,28)(H2,22,23,24,25).

What are the key properties of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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 2087.87 g/mol, XLogP of 14.52, 31 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;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-morpholin-4-ylsulfonylphenyl)pyrimidine-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 158980400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).