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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine

C71H84Cl3FN15O8P3S — CID 157419048

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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 157419048) has the molecular formula C71H84Cl3FN15O8P3S and a molecular weight of 1525.90 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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 157419048
• Molecular Formula: C71H84Cl3FN15O8P3S
• Molecular Weight: 1525.90 g/mol
• Exact Mass: 1523.46
• 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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)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(N2CCCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C26H32ClN6O3P.C24H29ClN5O2P.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;1-32-21-15-17(30-13-7-4-8-14-30)11-12-19(21)28-24-26-16-18(25)23(29-24)27-20-9-5-6-10-22(20)33(2,3)31;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);5-6,9-12,15-16H,4,7-8,13-14H2,1-3H3,(H2,26,27,28,29);5-13H,1-4H3,(H2,24,25,26,27)
• InChIKey: BPEPLNOHDGAMGG-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 288.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1525.90
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 157419048) 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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)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(N2CCCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?

The InChIKey is BPEPLNOHDGAMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN6O3P.C24H29ClN5O2P.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;1-32-21-15-17(30-13-7-4-8-14-30)11-12-19(21)28-24-26-16-18(25)23(29-24)27-20-9-5-6-10-22(20)33(2,3)31;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);5-6,9-12,15-16H,4,7-8,13-14H2,1-3H3,(H2,26,27,28,29);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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1525.90 g/mol, XLogP of 15.89, 22 rotatable bonds, 7 hydrogen bond donors, and 22 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;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157419048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).