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

C36H38F2N6O2 — CID 177366541

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

5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 177366541) has the molecular formula C36H38F2N6O2 and a molecular weight of 624.74 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 177366541
• Molecular Formula: C36H38F2N6O2
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.30
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C6CCC5CN(C(C)C)C6)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C36H38F2N6O2/c1-4-26-29(37)10-7-22-15-25(45)16-27(30(22)26)32-31(38)33-28(17-39-32)34(44-23-8-9-24(44)19-42(18-23)21(2)3)41-35(40-33)46-20-36-11-5-13-43(36)14-6-12-36/h1,7,10,15-17,21,23-24,45H,5-6,8-9,11-14,18-20H2,2-3H3
• InChIKey: MKAJPOBSYDIQTG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 177366541) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

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

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C6CCC5CN(C(C)C)C6)nc(OCC56CCCN5CCC6)nc4c3F)c12.

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

The InChIKey is MKAJPOBSYDIQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N6O2/c1-4-26-29(37)10-7-22-15-25(45)16-27(30(22)26)32-31(38)33-28(17-39-32)34(44-23-8-9-24(44)19-42(18-23)21(2)3)41-35(40-33)46-20-36-11-5-13-43(36)14-6-12-36/h1,7,10,15-17,21,23-24,45H,5-6,8-9,11-14,18-20H2,2-3H3.

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

5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 624.74 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 177366541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).