4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine

C36H35ClFN5O — CID 167599098

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 167599098) has the molecular formula C36H35ClFN5O and a molecular weight of 608.16 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
• PubChem CID: 167599098
• Molecular Formula: C36H35ClFN5O
• Molecular Weight: 608.16 g/mol
• Exact Mass: 607.25
• IUPAC Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
• SMILES: Fc1c(-c2cccc3cccc(Cl)c23)ncc2c(N3CC4CCC(C4)C3)nc(OC[C@@H]3CCCN3Cc3ccccc3)nc12
• InChI: InChI=1S/C36H35ClFN5O/c37-30-13-5-10-26-9-4-12-28(31(26)30)33-32(38)34-29(18-39-33)35(43-20-24-14-15-25(17-24)21-43)41-36(40-34)44-22-27-11-6-16-42(27)19-23-7-2-1-3-8-23/h1-5,7-10,12-13,18,24-25,27H,6,11,14-17,19-22H2/t24?,25?,27-/m0/s1
• InChIKey: MKLWPODAVCXDFK-ONJSCSTBSA-N
• XLogP: 7.92
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.16
LogP ≤ 5	7.92
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)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine?

The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine (CID 167599098) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine is Fc1c(-c2cccc3cccc(Cl)c23)ncc2c(N3CC4CCC(C4)C3)nc(OC[C@@H]3CCCN3Cc3ccccc3)nc12.

What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine?

The InChIKey is MKLWPODAVCXDFK-ONJSCSTBSA-N. The full InChI is InChI=1S/C36H35ClFN5O/c37-30-13-5-10-26-9-4-12-28(31(26)30)33-32(38)34-29(18-39-33)35(43-20-24-14-15-25(17-24)21-43)41-36(40-34)44-22-27-11-6-16-42(27)19-23-7-2-1-3-8-23/h1-5,7-10,12-13,18,24-25,27H,6,11,14-17,19-22H2/t24?,25?,27-/m0/s1.

What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine?

4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 608.16 g/mol, XLogP of 7.92, 7 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)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167599098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).