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

C29H29ClFN5 — CID 167563476

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

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-(3,3-dimethylazetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 167563476) has the molecular formula C29H29ClFN5 and a molecular weight of 502.04 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-(3,3-dimethylazetidin-1-yl)-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-(3,3-dimethylazetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
• PubChem CID: 167563476
• Molecular Formula: C29H29ClFN5
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.21
• IUPAC Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-(3,3-dimethylazetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
• SMILES: CC1(C)CN(c2nc(N3CC4CCC(C4)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)C1
• InChI: InChI=1S/C29H29ClFN5/c1-29(2)15-36(16-29)28-33-26-21(27(34-28)35-13-17-9-10-18(11-17)14-35)12-32-25(24(26)31)20-7-3-5-19-6-4-8-22(30)23(19)20/h3-8,12,17-18H,9-11,13-16H2,1-2H3
• InChIKey: QIDZRSWAXVWPRO-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-(3,3-dimethylazetidin-1-yl)-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-(3,3-dimethylazetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine (CID 167563476) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-(3,3-dimethylazetidin-1-yl)-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-(3,3-dimethylazetidin-1-yl)-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-(3,3-dimethylazetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine is CC1(C)CN(c2nc(N3CC4CCC(C4)C3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)C1.

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

The InChIKey is QIDZRSWAXVWPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5/c1-29(2)15-36(16-29)28-33-26-21(27(34-28)35-13-17-9-10-18(11-17)14-35)12-32-25(24(26)31)20-7-3-5-19-6-4-8-22(30)23(19)20/h3-8,12,17-18H,9-11,13-16H2,1-2H3.

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

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-(3,3-dimethylazetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 502.04 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-(3,3-dimethylazetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167563476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).