4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol

C47H50FN9O — CID 139419093

About 4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol

4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 139419093) has the molecular formula C47H50FN9O and a molecular weight of 775.98 g/mol. Its IUPAC name is 4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol
• PubChem CID: 139419093
• Molecular Formula: C47H50FN9O
• Molecular Weight: 775.98 g/mol
• Exact Mass: 775.41
• IUPAC Name: 4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol
• SMILES: Cc1cccc(-c2nc3n(c2-c2cc(CCCC4CC5CC4c4nc(-c6cccc(C)n6)c(-c6ccnc(F)c6)n45)nc(NC4CCC(O)CC4)c2)C2CCC3C2)n1
• InChI: InChI=1S/C47H50FN9O/c1-26-6-3-10-38(50-26)42-44(29-18-19-49-40(48)23-29)57-35-21-28(37(25-35)47(57)55-42)8-5-9-33-20-31(24-41(53-33)52-32-13-16-36(58)17-14-32)45-43(39-11-4-7-27(2)51-39)54-46-30-12-15-34(22-30)56(45)46/h3-4,6-7,10-11,18-20,23-24,28,30,32,34-37,58H,5,8-9,12-17,21-22,25H2,1-2H3,(H,52,53)
• InChIKey: ISPIYRDWWZODAI-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 119.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.98
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol (CID 139419093) is 4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol is Cc1cccc(-c2nc3n(c2-c2cc(CCCC4CC5CC4c4nc(-c6cccc(C)n6)c(-c6ccnc(F)c6)n45)nc(NC4CCC(O)CC4)c2)C2CCC3C2)n1.

What is the InChIKey of 4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol?

The InChIKey is ISPIYRDWWZODAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50FN9O/c1-26-6-3-10-38(50-26)42-44(29-18-19-49-40(48)23-29)57-35-21-28(37(25-35)47(57)55-42)8-5-9-33-20-31(24-41(53-33)52-32-13-16-36(58)17-14-32)45-43(39-11-4-7-27(2)51-39)54-46-30-12-15-34(22-30)56(45)46/h3-4,6-7,10-11,18-20,23-24,28,30,32,34-37,58H,5,8-9,12-17,21-22,25H2,1-2H3,(H,52,53).

What are the key properties of 4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol?

4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 775.98 g/mol, XLogP of 9.69, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[3-[3-(2-fluoro-4-pyridinyl)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]propyl]-4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 139419093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).