5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C34H32F3N5O2 — CID 169184850

About 5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 169184850) has the molecular formula C34H32F3N5O2 and a molecular weight of 599.66 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 169184850
• Molecular Formula: C34H32F3N5O2
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.25
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)C6F)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C34H32F3N5O2/c1-2-23-26(35)8-7-19-13-22(43)14-24(27(19)23)30-29(37)31-25(15-38-30)32(41-16-20-5-6-21(17-41)28(20)36)40-33(39-31)44-18-34-9-3-11-42(34)12-4-10-34/h1,7-8,13-15,20-21,28,43H,3-6,9-12,16-18H2
• InChIKey: PZXRNBPYGUQAMQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 169184850) is 5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)C6F)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is PZXRNBPYGUQAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N5O2/c1-2-23-26(35)8-7-19-13-22(43)14-24(27(19)23)30-29(37)31-25(15-38-30)32(41-16-20-5-6-21(17-41)28(20)36)40-33(39-31)44-18-34-9-3-11-42(34)12-4-10-34/h1,7-8,13-15,20-21,28,43H,3-6,9-12,16-18H2.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 599.66 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 169184850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).