4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C82H93F12N17O7P4 — CID 157473317

About 4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 157473317) has the molecular formula C82H93F12N17O7P4 and a molecular weight of 1780.63 g/mol. Its IUPAC name is 4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 157473317
• Molecular Formula: C82H93F12N17O7P4
• Molecular Weight: 1780.63 g/mol
• Exact Mass: 1779.62
• IUPAC Name: 4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1OC)CN(c1nc(Nc3ccc(P(C)(C)=O)cc3)ncc1C(F)(F)F)CC2.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCCO3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3ccccc3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NN3CC4CCCC4C3)n2)cc1
• InChI: InChI=1S/C24H26F3N4O3P.C21H22F3N4OP.C20H25F3N5OP.C17H20F3N4O2P/c1-33-20-11-15-9-10-31(14-16(15)12-21(20)34-2)22-19(24(25,26)27)13-28-23(30-22)29-17-5-7-18(8-6-17)35(3,4)32;1-30(2,29)17-10-8-16(9-11-17)27-20-26-14-18(21(22,23)24)19(28-20)25-13-12-15-6-4-3-5-7-15;1-30(2,29)16-8-6-15(7-9-16)25-19-24-10-17(20(21,22)23)18(26-19)27-28-11-13-4-3-5-14(13)12-28;1-27(2,25)12-7-5-11(6-8-12)22-16-21-10-13(17(18,19)20)15(24-16)23-14-4-3-9-26-14/h5-8,11-13H,9-10,14H2,1-4H3,(H,28,29,30);3-11,14H,12-13H2,1-2H3,(H2,25,26,27,28);6-10,13-14H,3-5,11-12H2,1-2H3,(H2,24,25,26,27);5-8,10,14H,3-4,9H2,1-2H3,(H2,21,22,23,24)
• InChIKey: BVHIYZCZVLAKHY-UHFFFAOYSA-N
• XLogP: 18.79
• TPSA: 289.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1780.63
LogP ≤ 5	18.79
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 4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 157473317) is 4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc2c(cc1OC)CN(c1nc(Nc3ccc(P(C)(C)=O)cc3)ncc1C(F)(F)F)CC2.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCCO3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3ccccc3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NN3CC4CCCC4C3)n2)cc1.

What is the InChIKey of 4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is BVHIYZCZVLAKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N4O3P.C21H22F3N4OP.C20H25F3N5OP.C17H20F3N4O2P/c1-33-20-11-15-9-10-31(14-16(15)12-21(20)34-2)22-19(24(25,26)27)13-28-23(30-22)29-17-5-7-18(8-6-17)35(3,4)32;1-30(2,29)17-10-8-16(9-11-17)27-20-26-14-18(21(22,23)24)19(28-20)25-13-12-15-6-4-3-5-7-15;1-30(2,29)16-8-6-15(7-9-16)25-19-24-10-17(20(21,22)23)18(26-19)27-28-11-13-4-3-5-14(13)12-28;1-27(2,25)12-7-5-11(6-8-12)22-16-21-10-13(17(18,19)20)15(24-16)23-14-4-3-9-26-14/h5-8,11-13H,9-10,14H2,1-4H3,(H,28,29,30);3-11,14H,12-13H2,1-2H3,(H2,25,26,27,28);6-10,13-14H,3-5,11-12H2,1-2H3,(H2,24,25,26,27);5-8,10,14H,3-4,9H2,1-2H3,(H2,21,22,23,24).

What are the key properties of 4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 1780.63 g/mol, XLogP of 18.79, 23 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-(oxolan-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157473317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).