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

C31H33ClFN5O2 — CID 167703854

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

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 167703854) has the molecular formula C31H33ClFN5O2 and a molecular weight of 562.09 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4S)-4-methoxy-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-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
• PubChem CID: 167703854
• Molecular Formula: C31H33ClFN5O2
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.23
• IUPAC Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
• SMILES: CO[C@H]1C[C@@H](COc2nc(N3CC4CCC(C4)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)N(C)C1
• InChI: InChI=1S/C31H33ClFN5O2/c1-37-16-22(39-2)12-21(37)17-40-31-35-29-24(30(36-31)38-14-18-9-10-19(11-18)15-38)13-34-28(27(29)33)23-7-3-5-20-6-4-8-25(32)26(20)23/h3-8,13,18-19,21-22H,9-12,14-17H2,1-2H3/t18?,19?,21-,22-/m0/s1
• InChIKey: QEXQRLOJAJGDSO-NZUHHQEFSA-N
• XLogP: 5.97
• TPSA: 63.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4S)-4-methoxy-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-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine (CID 167703854) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4S)-4-methoxy-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-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4S)-4-methoxy-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-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine is CO[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)-8-fluoro-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine?

The InChIKey is QEXQRLOJAJGDSO-NZUHHQEFSA-N. The full InChI is InChI=1S/C31H33ClFN5O2/c1-37-16-22(39-2)12-21(37)17-40-31-35-29-24(30(36-31)38-14-18-9-10-19(11-18)15-38)13-34-28(27(29)33)23-7-3-5-20-6-4-8-25(32)26(20)23/h3-8,13,18-19,21-22H,9-12,14-17H2,1-2H3/t18?,19?,21-,22-/m0/s1.

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

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 562.09 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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)-8-fluoro-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167703854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).