4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine

C35H39ClFN5O3S — CID 167551225

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 167551225) has the molecular formula C35H39ClFN5O3S and a molecular weight of 664.25 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-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-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
• PubChem CID: 167551225
• Molecular Formula: C35H39ClFN5O3S
• Molecular Weight: 664.25 g/mol
• Exact Mass: 663.24
• IUPAC Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
• SMILES: CS(=O)(=O)CC[C@H]1CC[C@@]2(COc3nc(N4CC5CCC(C5)C4)c4cnc(-c5cccc6cccc(Cl)c56)c(F)c4n3)CCCN12
• InChI: InChI=1S/C35H39ClFN5O3S/c1-46(43,44)16-12-25-11-14-35(13-4-15-42(25)35)21-45-34-39-32-27(33(40-34)41-19-22-9-10-23(17-22)20-41)18-38-31(30(32)37)26-7-2-5-24-6-3-8-28(36)29(24)26/h2-3,5-8,18,22-23,25H,4,9-17,19-21H2,1H3/t22?,23?,25-,35-/m1/s1
• InChIKey: QKTDXDYPIMJVNB-MJCRTCRKSA-N
• XLogP: 6.68
• TPSA: 88.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.25
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-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-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine (CID 167551225) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-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-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-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-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine is CS(=O)(=O)CC[C@H]1CC[C@@]2(COc3nc(N4CC5CCC(C5)C4)c4cnc(-c5cccc6cccc(Cl)c56)c(F)c4n3)CCCN12.

What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?

The InChIKey is QKTDXDYPIMJVNB-MJCRTCRKSA-N. The full InChI is InChI=1S/C35H39ClFN5O3S/c1-46(43,44)16-12-25-11-14-35(13-4-15-42(25)35)21-45-34-39-32-27(33(40-34)41-19-22-9-10-23(17-22)20-41)18-38-31(30(32)37)26-7-2-5-24-6-3-8-28(36)29(24)26/h2-3,5-8,18,22-23,25H,4,9-17,19-21H2,1H3/t22?,23?,25-,35-/m1/s1.

What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 664.25 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-[[(3R,8R)-3-(2-methylsulfonylethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167551225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).