5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C71H89ClF6N15O8P3 — CID 158045515

About 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 158045515) has the molecular formula C71H89ClF6N15O8P3 and a molecular weight of 1522.95 g/mol. Its IUPAC name is 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 158045515
• Molecular Formula: C71H89ClF6N15O8P3
• Molecular Weight: 1522.95 g/mol
• Exact Mass: 1521.58
• IUPAC Name: 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CCOP(=O)(Cc1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)ncc1Cl)OCC.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(N(C)C)n1.COc1ccc2c(c1)CN(c1nc(Nc3ccc(P(C)(C)=O)cc3)ncc1C(F)(F)F)CC2
• InChI: InChI=1S/C32H45ClN7O4P.C23H24F3N4O2P.C16H20F3N4O2P/c1-5-43-45(41,44-6-2)23-24-9-7-8-10-28(24)35-31-27(33)22-34-32(37-31)36-29-12-11-26(21-30(29)42-4)39-15-13-25(14-16-39)40-19-17-38(3)18-20-40;1-32-18-7-4-15-10-11-30(14-16(15)12-18)21-20(23(24,25)26)13-27-22(29-21)28-17-5-8-19(9-6-17)33(2,3)31;1-23(2)14-11(16(17,18)19)9-20-15(22-14)21-12-7-6-10(26(4,5)24)8-13(12)25-3/h7-12,21-22,25H,5-6,13-20,23H2,1-4H3,(H2,34,35,36,37);4-9,12-13H,10-11,14H2,1-3H3,(H,27,28,29);6-9H,1-5H3,(H,20,21,22)
• InChIKey: FIVYXODJBMUOCJ-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 239.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.95
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 158045515) is 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CCOP(=O)(Cc1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)ncc1Cl)OCC.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(N(C)C)n1.COc1ccc2c(c1)CN(c1nc(Nc3ccc(P(C)(C)=O)cc3)ncc1C(F)(F)F)CC2.

What is the InChIKey of 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is FIVYXODJBMUOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN7O4P.C23H24F3N4O2P.C16H20F3N4O2P/c1-5-43-45(41,44-6-2)23-24-9-7-8-10-28(24)35-31-27(33)22-34-32(37-31)36-29-12-11-26(21-30(29)42-4)39-15-13-25(14-16-39)40-19-17-38(3)18-20-40;1-32-18-7-4-15-10-11-30(14-16(15)12-18)21-20(23(24,25)26)13-27-22(29-21)28-17-5-8-19(9-6-17)33(2,3)31;1-23(2)14-11(16(17,18)19)9-20-15(22-14)21-12-7-6-10(26(4,5)24)8-13(12)25-3/h7-12,21-22,25H,5-6,13-20,23H2,1-4H3,(H2,34,35,36,37);4-9,12-13H,10-11,14H2,1-3H3,(H,27,28,29);6-9H,1-5H3,(H,20,21,22).

What are the key properties of 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 1522.95 g/mol, XLogP of 15.23, 23 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 158045515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).