bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide

C58H63F6IN13O6+ — CID 24830503

About bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide

bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide (PubChem CID 24830503) has the molecular formula C58H63F6IN13O6+ and a molecular weight of 1279.12 g/mol. Its IUPAC name is bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide.

Molecular Properties

• Compound Name: bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide
• PubChem CID: 24830503
• Molecular Formula: C58H63F6IN13O6+
• Molecular Weight: 1279.12 g/mol
• Exact Mass: 1278.40
• IUPAC Name: bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide
• SMILES: CN(C)CCN1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1)N(CC(=O)NCC[N+](C)(C)CCNC(=O)CN1C(=O)N(c3cccc(C(F)(F)F)c3)C3=C(C(=O)N(CCN(C)C)C3)[C@H]1c1ccc(C#N)cc1)C(=O)N2c1cccc(C(F)(F)F)c1.I
• InChI: InChI=1S/C58H61F6N13O6.HI/c1-69(2)23-25-71-33-45-49(53(71)80)51(39-17-13-37(31-65)14-18-39)73(55(82)75(45)43-11-7-9-41(29-43)57(59,60)61)35-47(78)67-21-27-77(5,6)28-22-68-48(79)36-74-52(40-19-15-38(32-66)16-20-40)50-46(34-72(54(50)81)26-24-70(3)4)76(56(74)83)44-12-8-10-42(30-44)58(62,63)64;/h7-20,29-30,51-52H,21-28,33-36H2,1-6H3,(H-,67,68,78,79);1H/p+1/t51-,52-;/m1./s1
• InChIKey: LPZBVOLFDGCEGB-WYLALLQXSA-O
• XLogP: 6.38
• TPSA: 199.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1279.12
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide?

The IUPAC name of bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide (CID 24830503) is bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide.

What is the SMILES notation for bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide?

The canonical SMILES for bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide is CN(C)CCN1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1)N(CC(=O)NCC[N+](C)(C)CCNC(=O)CN1C(=O)N(c3cccc(C(F)(F)F)c3)C3=C(C(=O)N(CCN(C)C)C3)[C@H]1c1ccc(C#N)cc1)C(=O)N2c1cccc(C(F)(F)F)c1.I.

What is the InChIKey of bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide?

The InChIKey is LPZBVOLFDGCEGB-WYLALLQXSA-O. The full InChI is InChI=1S/C58H61F6N13O6.HI/c1-69(2)23-25-71-33-45-49(53(71)80)51(39-17-13-37(31-65)14-18-39)73(55(82)75(45)43-11-7-9-41(29-43)57(59,60)61)35-47(78)67-21-27-77(5,6)28-22-68-48(79)36-74-52(40-19-15-38(32-66)16-20-40)50-46(34-72(54(50)81)26-24-70(3)4)76(56(74)83)44-12-8-10-42(30-44)58(62,63)64;/h7-20,29-30,51-52H,21-28,33-36H2,1-6H3,(H-,67,68,78,79);1H/p+1/t51-,52-;/m1./s1.

What are the key properties of bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide?

bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide has a molecular weight of 1279.12 g/mol, XLogP of 6.38, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide is sourced from PubChem (CID 24830503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).