12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine

C40H33F2IN10 — CID 160584043

About 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine

12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine (PubChem CID 160584043) has the molecular formula C40H33F2IN10 and a molecular weight of 818.67 g/mol. Its IUPAC name is 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine.

Molecular Properties

• Compound Name: 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine
• PubChem CID: 160584043
• Molecular Formula: C40H33F2IN10
• Molecular Weight: 818.67 g/mol
• Exact Mass: 818.19
• IUPAC Name: 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine
• SMILES: C#CC(C)(C)N.CC(C)(N)C#Cc1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I
• InChI: InChI=1S/C20H16FN5.C15H8FIN4.C5H9N/c1-20(2,22)6-5-13-15(21)10-25-19-18(13)14-8-16(24-11-17(14)26-19)12-4-3-7-23-9-12;16-10-6-20-15-13(14(10)17)9-4-11(19-7-12(9)21-15)8-2-1-3-18-5-8;1-4-5(2,3)6/h3-4,7-11H,22H2,1-2H3,(H,25,26);1-7H,(H,20,21);1H,6H2,2-3H3
• InChIKey: RCDPNOHPCKHBEW-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 160.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.67
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine?

The IUPAC name of 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine (CID 160584043) is 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine.

What is the SMILES notation for 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine?

The canonical SMILES for 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine is C#CC(C)(C)N.CC(C)(N)C#Cc1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I.

What is the InChIKey of 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine?

The InChIKey is RCDPNOHPCKHBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5.C15H8FIN4.C5H9N/c1-20(2,22)6-5-13-15(21)10-25-19-18(13)14-8-16(24-11-17(14)26-19)12-4-3-7-23-9-12;16-10-6-20-15-13(14(10)17)9-4-11(19-7-12(9)21-15)8-2-1-3-18-5-8;1-4-5(2,3)6/h3-4,7-11H,22H2,1-2H3,(H,25,26);1-7H,(H,20,21);1H,6H2,2-3H3.

What are the key properties of 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine?

12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine has a molecular weight of 818.67 g/mol, XLogP of 7.67, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methylbut-3-yn-2-amine;2-methylbut-3-yn-2-amine is sourced from PubChem (CID 160584043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).