6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine

C27H29F4N8O+ — CID 176991879

About 6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine

6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 176991879) has the molecular formula C27H29F4N8O+ and a molecular weight of 557.58 g/mol. Its IUPAC name is 6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 176991879
• Molecular Formula: C27H29F4N8O+
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.24
• IUPAC Name: 6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine
• SMILES: C=CC12CCC(C=[N+](c3nc(OCC4CCCN4C)nc4cc(-c5nc(N)cc(F)c5C(F)(F)F)ncc34)C1)N2
• InChI: InChI=1S/C27H29F4N8O/c1-3-26-7-6-15(37-26)12-39(14-26)24-17-11-33-20(23-22(27(29,30)31)18(28)9-21(32)35-23)10-19(17)34-25(36-24)40-13-16-5-4-8-38(16)2/h3,9-12,15-16,37H,1,4-8,13-14H2,2H3,(H2,32,35)/q+1
• InChIKey: VTELGKRNRPDRHR-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 105.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine (CID 176991879) is 6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine is C=CC12CCC(C=[N+](c3nc(OCC4CCCN4C)nc4cc(-c5nc(N)cc(F)c5C(F)(F)F)ncc34)C1)N2.

What is the InChIKey of 6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is VTELGKRNRPDRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N8O/c1-3-26-7-6-15(37-26)12-39(14-26)24-17-11-33-20(23-22(27(29,30)31)18(28)9-21(32)35-23)10-19(17)34-25(36-24)40-13-16-5-4-8-38(16)2/h3,9-12,15-16,37H,1,4-8,13-14H2,2H3,(H2,32,35)/q+1.

What are the key properties of 6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine?

6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 557.58 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(5-ethenyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-en-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176991879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).