4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine

C67H64Cl4F9N12O5P3 — CID 159062226

About 4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine

4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 159062226) has the molecular formula C67H64Cl4F9N12O5P3 and a molecular weight of 1523.04 g/mol. Its IUPAC name is 4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 159062226
• Molecular Formula: C67H64Cl4F9N12O5P3
• Molecular Weight: 1523.04 g/mol
• Exact Mass: 1520.29
• IUPAC Name: 4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: COc1cc2c(cc1OC)CN(c1nc(Nc3ccc(P(C)(C)=O)cc3)ncc1C(F)(F)F)C2.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCc4c(Cl)cc(Cl)cc4C3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCc4cc(Cl)c(Cl)cc4C3)n2)cc1
• InChI: InChI=1S/C23H24F3N4O3P.2C22H20Cl2F3N4OP/c1-32-19-9-14-12-30(13-15(14)10-20(19)33-2)21-18(23(24,25)26)11-27-22(29-21)28-16-5-7-17(8-6-16)34(3,4)31;1-33(2,32)16-5-3-15(4-6-16)29-21-28-11-18(22(25,26)27)20(30-21)31-8-7-17-13(12-31)9-14(23)10-19(17)24;1-33(2,32)16-5-3-15(4-6-16)29-21-28-11-17(22(25,26)27)20(30-21)31-8-7-13-9-18(23)19(24)10-14(13)12-31/h5-11H,12-13H2,1-4H3,(H,27,28,29);2*3-6,9-11H,7-8,12H2,1-2H3,(H,28,29,30)
• InChIKey: JYPOYROZMXSSHV-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 192.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.04
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 159062226) is 4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine is COc1cc2c(cc1OC)CN(c1nc(Nc3ccc(P(C)(C)=O)cc3)ncc1C(F)(F)F)C2.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCc4c(Cl)cc(Cl)cc4C3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCc4cc(Cl)c(Cl)cc4C3)n2)cc1.

What is the InChIKey of 4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is JYPOYROZMXSSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N4O3P.2C22H20Cl2F3N4OP/c1-32-19-9-14-12-30(13-15(14)10-20(19)33-2)21-18(23(24,25)26)11-27-22(29-21)28-16-5-7-17(8-6-16)34(3,4)31;1-33(2,32)16-5-3-15(4-6-16)29-21-28-11-18(22(25,26)27)20(30-21)31-8-7-17-13(12-31)9-14(23)10-19(17)24;1-33(2,32)16-5-3-15(4-6-16)29-21-28-11-17(22(25,26)27)20(30-21)31-8-7-13-9-18(23)19(24)10-14(13)12-31/h5-11H,12-13H2,1-4H3,(H,27,28,29);2*3-6,9-11H,7-8,12H2,1-2H3,(H,28,29,30).

What are the key properties of 4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?

4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 1523.04 g/mol, XLogP of 17.74, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 159062226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).