2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium

C56H60F6N11O4+ — CID 143749728

About 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium

2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium (PubChem CID 143749728) has the molecular formula C56H60F6N11O4+ and a molecular weight of 1065.16 g/mol. Its IUPAC name is 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium
• PubChem CID: 143749728
• Molecular Formula: C56H60F6N11O4+
• Molecular Weight: 1065.16 g/mol
• Exact Mass: 1064.47
• IUPAC Name: 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium
• SMILES: CN(C)CCN1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1)N(CCCN(C)CCCN1C(=O)N(c3cccc(C(F)(F)F)c3)C3=C(C(=O)N(CC[N+](C)(C)C)C3)[C@H]1c1ccc(C#N)cc1)C(=O)N2c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C56H60F6N11O4/c1-65(2)27-28-67-35-45-47(51(67)74)49(39-19-15-37(33-63)16-20-39)69(53(76)71(45)43-13-7-11-41(31-43)55(57,58)59)25-9-23-66(3)24-10-26-70-50(40-21-17-38(34-64)18-22-40)48-46(36-68(52(48)75)29-30-73(4,5)6)72(54(70)77)44-14-8-12-42(32-44)56(60,61)62/h7-8,11-22,31-32,49-50H,9-10,23-30,35-36H2,1-6H3/q+1/t49-,50-/m1/s1
• InChIKey: CIIPDHPKKYMUPO-CDKYPKJRSA-N
• XLogP: 8.31
• TPSA: 141.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.16
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium?

The IUPAC name of 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium (CID 143749728) is 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium.

What is the SMILES notation for 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium?

The canonical SMILES for 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium is CN(C)CCN1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1)N(CCCN(C)CCCN1C(=O)N(c3cccc(C(F)(F)F)c3)C3=C(C(=O)N(CC[N+](C)(C)C)C3)[C@H]1c1ccc(C#N)cc1)C(=O)N2c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium?

The InChIKey is CIIPDHPKKYMUPO-CDKYPKJRSA-N. The full InChI is InChI=1S/C56H60F6N11O4/c1-65(2)27-28-67-35-45-47(51(67)74)49(39-19-15-37(33-63)16-20-39)69(53(76)71(45)43-13-7-11-41(31-43)55(57,58)59)25-9-23-66(3)24-10-26-70-50(40-21-17-38(34-64)18-22-40)48-46(36-68(52(48)75)29-30-73(4,5)6)72(54(70)77)44-14-8-12-42(32-44)56(60,61)62/h7-8,11-22,31-32,49-50H,9-10,23-30,35-36H2,1-6H3/q+1/t49-,50-/m1/s1.

What are the key properties of 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium?

2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium has a molecular weight of 1065.16 g/mol, XLogP of 8.31, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(4-cyanophenyl)-3-[3-[3-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]propyl-methylamino]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethyl-trimethylazanium is sourced from PubChem (CID 143749728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).