4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine

C32H32FN5O — CID 167584146

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 167584146) has the molecular formula C32H32FN5O and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
• PubChem CID: 167584146
• Molecular Formula: C32H32FN5O
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.26
• IUPAC Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
• SMILES: C#Cc1cccc2cccc(-c3ncc4c(N5CC6CCC(C6)C5)nc(OCC5CCCN5C)nc4c3F)c12
• InChI: InChI=1S/C32H32FN5O/c1-3-22-7-4-8-23-9-5-11-25(27(22)23)29-28(33)30-26(16-34-29)31(38-17-20-12-13-21(15-20)18-38)36-32(35-30)39-19-24-10-6-14-37(24)2/h1,4-5,7-9,11,16,20-21,24H,6,10,12-15,17-19H2,2H3
• InChIKey: HOHXCJDQEJLFQB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine (CID 167584146) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine is C#Cc1cccc2cccc(-c3ncc4c(N5CC6CCC(C6)C5)nc(OCC5CCCN5C)nc4c3F)c12.

What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

The InChIKey is HOHXCJDQEJLFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O/c1-3-22-7-4-8-23-9-5-11-25(27(22)23)29-28(33)30-26(16-34-29)31(38-17-20-12-13-21(15-20)18-38)36-32(35-30)39-19-24-10-6-14-37(24)2/h1,4-5,7-9,11,16,20-21,24H,6,10,12-15,17-19H2,2H3.

What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 521.64 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167584146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).