4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

C34H32F4N6O2S — CID 175826317

About 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (PubChem CID 175826317) has the molecular formula C34H32F4N6O2S and a molecular weight of 664.73 g/mol. Its IUPAC name is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 175826317
• Molecular Formula: C34H32F4N6O2S
• Molecular Weight: 664.73 g/mol
• Exact Mass: 664.22
• IUPAC Name: 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-n3c(C(F)(F)F)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(SCC56CCCN5CCC6)nc4c3=O)c12
• InChI: InChI=1S/C34H32F4N6O2S/c1-2-23-25(35)8-5-19-13-22(45)14-26(28(19)23)44-27(34(36,37)38)15-24-29(31(44)46)40-32(47-18-33-9-3-11-43(33)12-4-10-33)41-30(24)42-16-20-6-7-21(17-42)39-20/h1,5,8,13-15,20-21,39,45H,3-4,6-7,9-12,16-18H2/t20-,21+
• InChIKey: HCBRLMAEWNGYSN-OYRHEFFESA-N
• XLogP: 5.44
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.73
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

The IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (CID 175826317) is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

The canonical SMILES for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is C#Cc1c(F)ccc2cc(O)cc(-n3c(C(F)(F)F)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(SCC56CCCN5CCC6)nc4c3=O)c12.

What is the InChIKey of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

The InChIKey is HCBRLMAEWNGYSN-OYRHEFFESA-N. The full InChI is InChI=1S/C34H32F4N6O2S/c1-2-23-25(35)8-5-19-13-22(45)14-26(28(19)23)44-27(34(36,37)38)15-24-29(31(44)46)40-32(47-18-33-9-3-11-43(33)12-4-10-33)41-30(24)42-16-20-6-7-21(17-42)39-20/h1,5,8,13-15,20-21,39,45H,3-4,6-7,9-12,16-18H2/t20-,21+.

What are the key properties of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 664.73 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 175826317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).