4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine

C31H34FN5O — CID 167560799

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 167560799) has the molecular formula C31H34FN5O and a molecular weight of 511.65 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
• PubChem CID: 167560799
• Molecular Formula: C31H34FN5O
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.27
• IUPAC Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
• SMILES: Cc1ccc2c(-c3ncc4c(N5CC6CCC(C6)C5)nc(OC[C@@H]5CCCN5C)nc4c3F)cccc2c1
• InChI: InChI=1S/C31H34FN5O/c1-19-8-11-24-22(13-19)5-3-7-25(24)28-27(32)29-26(15-33-28)30(37-16-20-9-10-21(14-20)17-37)35-31(34-29)38-18-23-6-4-12-36(23)2/h3,5,7-8,11,13,15,20-21,23H,4,6,9-10,12,14,16-18H2,1-2H3/t20?,21?,23-/m0/s1
• InChIKey: RLYYVTOSMKBAMY-BBHUYCHWSA-N
• XLogP: 6.00
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine?

The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine (CID 167560799) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-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)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine is Cc1ccc2c(-c3ncc4c(N5CC6CCC(C6)C5)nc(OC[C@@H]5CCCN5C)nc4c3F)cccc2c1.

What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine?

The InChIKey is RLYYVTOSMKBAMY-BBHUYCHWSA-N. The full InChI is InChI=1S/C31H34FN5O/c1-19-8-11-24-22(13-19)5-3-7-25(24)28-27(32)29-26(15-33-28)30(37-16-20-9-10-21(14-20)17-37)35-31(34-29)38-18-23-6-4-12-36(23)2/h3,5,7-8,11,13,15,20-21,23H,4,6,9-10,12,14,16-18H2,1-2H3/t20?,21?,23-/m0/s1.

What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine?

4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 511.65 g/mol, XLogP of 6.00, 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)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167560799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).