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

C31H33ClFN5O — CID 167625701

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

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 167625701) has the molecular formula C31H33ClFN5O and a molecular weight of 546.09 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine
• PubChem CID: 167625701
• Molecular Formula: C31H33ClFN5O
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.24
• IUPAC Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine
• SMILES: C[C@H]1C[C@@H](COc2nc(N3CC4CCC(C4)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)N(C)C1
• InChI: InChI=1S/C31H33ClFN5O/c1-18-11-22(37(2)14-18)17-39-31-35-29-24(30(36-31)38-15-19-9-10-20(12-19)16-38)13-34-28(27(29)33)23-7-3-5-21-6-4-8-25(32)26(21)23/h3-8,13,18-20,22H,9-12,14-17H2,1-2H3/t18-,19?,20?,22-/m0/s1
• InChIKey: SZEYSXXJPSETDK-OBMFMMATSA-N
• XLogP: 6.59
• 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	546.09
LogP ≤ 5	6.59
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)-7-(8-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine?

The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine (CID 167625701) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine.

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

The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine is C[C@H]1C[C@@H](COc2nc(N3CC4CCC(C4)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)N(C)C1.

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

The InChIKey is SZEYSXXJPSETDK-OBMFMMATSA-N. The full InChI is InChI=1S/C31H33ClFN5O/c1-18-11-22(37(2)14-18)17-39-31-35-29-24(30(36-31)38-15-19-9-10-20(12-19)16-38)13-34-28(27(29)33)23-7-3-5-21-6-4-8-25(32)26(21)23/h3-8,13,18-20,22H,9-12,14-17H2,1-2H3/t18-,19?,20?,22-/m0/s1.

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

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 546.09 g/mol, XLogP of 6.59, 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-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167625701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).