2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C75H95ClFN16O9P3S — CID 157057214

About 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 157057214) has the molecular formula C75H95ClFN16O9P3S and a molecular weight of 1544.13 g/mol. Its IUPAC name is 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 157057214
• Molecular Formula: C75H95ClFN16O9P3S
• Molecular Weight: 1544.13 g/mol
• Exact Mass: 1542.61
• IUPAC Name: 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(F)c(Nc2ccc(P(C)(C)=O)cc2OC)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)NC(C)C)n1.Cc1cnc(Nc2ccc(P(C)(C)=O)cc2)nc1Nc1ccccc1S(=O)(=O)C(C)C
• InChI: InChI=1S/C30H41FN7O3P.C23H27ClN5O3P.C22H27N4O3PS/c1-36-14-16-38(17-15-36)21-10-12-37(13-11-21)22-6-8-26(27(18-22)40-2)34-30-32-20-24(31)29(35-30)33-25-9-7-23(42(4,5)39)19-28(25)41-3;1-14(2)26-22(30)16-8-6-7-9-18(16)27-21-17(24)13-25-23(29-21)28-19-11-10-15(33(4,5)31)12-20(19)32-3;1-15(2)31(28,29)20-9-7-6-8-19(20)25-21-16(3)14-23-22(26-21)24-17-10-12-18(13-11-17)30(4,5)27/h6-9,18-21H,10-17H2,1-5H3,(H2,32,33,34,35);6-14H,1-5H3,(H,26,30)(H2,25,27,28,29);6-15H,1-5H3,(H2,23,24,25,26)
• InChIKey: AAXAFZSKHDYRNH-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 301.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1544.13
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 157057214) is 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(F)c(Nc2ccc(P(C)(C)=O)cc2OC)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)NC(C)C)n1.Cc1cnc(Nc2ccc(P(C)(C)=O)cc2)nc1Nc1ccccc1S(=O)(=O)C(C)C.

What is the InChIKey of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is AAXAFZSKHDYRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN7O3P.C23H27ClN5O3P.C22H27N4O3PS/c1-36-14-16-38(17-15-36)21-10-12-37(13-11-21)22-6-8-26(27(18-22)40-2)34-30-32-20-24(31)29(35-30)33-25-9-7-23(42(4,5)39)19-28(25)41-3;1-14(2)26-22(30)16-8-6-7-9-18(16)27-21-17(24)13-25-23(29-21)28-19-11-10-15(33(4,5)31)12-20(19)32-3;1-15(2)31(28,29)20-9-7-6-8-19(20)25-21-16(3)14-23-22(26-21)24-17-10-12-18(13-11-17)30(4,5)27/h6-9,18-21H,10-17H2,1-5H3,(H2,32,33,34,35);6-14H,1-5H3,(H,26,30)(H2,25,27,28,29);6-15H,1-5H3,(H2,23,24,25,26).

What are the key properties of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1544.13 g/mol, XLogP of 14.30, 24 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157057214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).