N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide

C33H37ClFN7O3S — CID 165162950

About N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide

N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide (PubChem CID 165162950) has the molecular formula C33H37ClFN7O3S and a molecular weight of 666.22 g/mol. Its IUPAC name is N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide
• PubChem CID: 165162950
• Molecular Formula: C33H37ClFN7O3S
• Molecular Weight: 666.22 g/mol
• Exact Mass: 665.24
• IUPAC Name: N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCC1CCC2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cccc6cccc(Cl)c56)c(F)c4n3)CCCN12
• InChI: InChI=1S/C33H37ClFN7O3S/c1-46(43,44)37-15-23-11-13-33(12-4-14-42(23)33)19-45-32-39-30-25(31(40-32)41-17-21-9-10-22(18-41)38-21)16-36-29(28(30)35)24-7-2-5-20-6-3-8-26(34)27(20)24/h2-3,5-8,16,21-23,37-38H,4,9-15,17-19H2,1H3
• InChIKey: TYRPLRZGEPYJOS-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.22
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide (CID 165162950) is N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCC2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cccc6cccc(Cl)c56)c(F)c4n3)CCCN12.

What is the InChIKey of N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide?

The InChIKey is TYRPLRZGEPYJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClFN7O3S/c1-46(43,44)37-15-23-11-13-33(12-4-14-42(23)33)19-45-32-39-30-25(31(40-32)41-17-21-9-10-22(18-41)38-21)16-36-29(28(30)35)24-7-2-5-20-6-3-8-26(34)27(20)24/h2-3,5-8,16,21-23,37-38H,4,9-15,17-19H2,1H3.

What are the key properties of N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide?

N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide has a molecular weight of 666.22 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 165162950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).