1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine

C90H101Cl4F4N19O13P4S — CID 158966567

About 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine

1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine (PubChem CID 158966567) has the molecular formula C90H101Cl4F4N19O13P4S and a molecular weight of 2030.68 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
• PubChem CID: 158966567
• Molecular Formula: C90H101Cl4F4N19O13P4S
• Molecular Weight: 2030.68 g/mol
• Exact Mass: 2027.52
• IUPAC Name: 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2F)ncc1Cl.CNC(=O)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC)c2)CC1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(C(N)=O)cc2OC(F)(F)F)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2OC(C)C)n1
• InChI: InChI=1S/C26H32ClN6O3P.C22H26ClN4O3P.C21H20ClF3N5O4P.C21H23ClFN4O3PS/c1-28-25(34)17-11-13-33(14-12-17)18-9-10-20(22(15-18)36-2)31-26-29-16-19(27)24(32-26)30-21-7-5-6-8-23(21)37(3,4)35;1-14(2)30-19-9-7-6-8-17(19)25-21-16(23)13-24-22(27-21)26-18-11-10-15(31(4,5)28)12-20(18)29-3;1-33-16-9-12(35(2,3)32)5-7-14(16)29-20-27-10-13(22)19(30-20)28-15-6-4-11(18(26)31)8-17(15)34-21(23,24)25;1-13(2)32(29,30)19-8-6-5-7-18(19)25-20-15(22)12-24-21(27-20)26-17-10-9-14(11-16(17)23)31(3,4)28/h5-10,15-17H,11-14H2,1-4H3,(H,28,34)(H2,29,30,31,32);6-14H,1-5H3,(H2,24,25,26,27);4-10H,1-3H3,(H2,26,31)(H2,27,28,29,30);5-13H,1-4H3,(H2,24,25,26,27)
• InChIKey: JNGWWTDELHTYFK-UHFFFAOYSA-N
• XLogP: 20.55
• TPSA: 423.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2030.68
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine (CID 158966567) is 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2F)ncc1Cl.CNC(=O)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC)c2)CC1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(C(N)=O)cc2OC(F)(F)F)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2OC(C)C)n1.

What is the InChIKey of 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?

The InChIKey is JNGWWTDELHTYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN6O3P.C22H26ClN4O3P.C21H20ClF3N5O4P.C21H23ClFN4O3PS/c1-28-25(34)17-11-13-33(14-12-17)18-9-10-20(22(15-18)36-2)31-26-29-16-19(27)24(32-26)30-21-7-5-6-8-23(21)37(3,4)35;1-14(2)30-19-9-7-6-8-17(19)25-21-16(23)13-24-22(27-21)26-18-11-10-15(31(4,5)28)12-20(18)29-3;1-33-16-9-12(35(2,3)32)5-7-14(16)29-20-27-10-13(22)19(30-20)28-15-6-4-11(18(26)31)8-17(15)34-21(23,24)25;1-13(2)32(29,30)19-8-6-5-7-18(19)25-20-15(22)12-24-21(27-20)26-17-10-9-14(11-16(17)23)31(3,4)28/h5-10,15-17H,11-14H2,1-4H3,(H,28,34)(H2,29,30,31,32);6-14H,1-5H3,(H2,24,25,26,27);4-10H,1-3H3,(H2,26,31)(H2,27,28,29,30);5-13H,1-4H3,(H2,24,25,26,27).

What are the key properties of 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?

1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 2030.68 g/mol, XLogP of 20.55, 31 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-methylpiperidine-4-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-fluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-3-(trifluoromethoxy)benzamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158966567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).