4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine

C27H26ClFN4O2S — CID 174147740

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 174147740) has the molecular formula C27H26ClFN4O2S and a molecular weight of 525.05 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
• PubChem CID: 174147740
• Molecular Formula: C27H26ClFN4O2S
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.14
• IUPAC Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
• SMILES: COCOc1cc(-c2ncc3c(N4CC5CCC(C5)C4)nc(SC)nc3c2F)c2c(Cl)cccc2c1
• InChI: InChI=1S/C27H26ClFN4O2S/c1-34-14-35-18-9-17-4-3-5-21(28)22(17)19(10-18)24-23(29)25-20(11-30-24)26(32-27(31-25)36-2)33-12-15-6-7-16(8-15)13-33/h3-5,9-11,15-16H,6-8,12-14H2,1-2H3
• InChIKey: CKHVYLKYBAZNHK-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 60.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?

The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 174147740) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine is COCOc1cc(-c2ncc3c(N4CC5CCC(C5)C4)nc(SC)nc3c2F)c2c(Cl)cccc2c1.

What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?

The InChIKey is CKHVYLKYBAZNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O2S/c1-34-14-35-18-9-17-4-3-5-21(28)22(17)19(10-18)24-23(29)25-20(11-30-24)26(32-27(31-25)36-2)33-12-15-6-7-16(8-15)13-33/h3-5,9-11,15-16H,6-8,12-14H2,1-2H3.

What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 525.05 g/mol, XLogP of 6.58, 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-chloro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 174147740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).