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

C35H38F2N6O3 — CID 169184118

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(4-hydroxybutyl)piperazin-1-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-(4-hydroxybutyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 169184118) has the molecular formula C35H38F2N6O3 and a molecular weight of 628.72 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-(4-hydroxybutyl)piperazin-1-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-(4-hydroxybutyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 169184118
• Molecular Formula: C35H38F2N6O3
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.30
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(4-hydroxybutyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCNC(CCCCO)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C35H38F2N6O3/c1-2-25-28(36)9-8-22-17-24(45)18-26(29(22)25)31-30(37)32-27(19-39-31)33(42-15-12-38-23(20-42)7-3-4-16-44)41-34(40-32)46-21-35-10-5-13-43(35)14-6-11-35/h1,8-9,17-19,23,38,44-45H,3-7,10-16,20-21H2
• InChIKey: UHRCJSVPCNQNCE-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 106.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-hydroxybutyl)piperazin-1-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-(4-hydroxybutyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 169184118) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(4-hydroxybutyl)piperazin-1-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-(4-hydroxybutyl)piperazin-1-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-(4-hydroxybutyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCNC(CCCCO)C5)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-(4-hydroxybutyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is UHRCJSVPCNQNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N6O3/c1-2-25-28(36)9-8-22-17-24(45)18-26(29(22)25)31-30(37)32-27(19-39-31)33(42-15-12-38-23(20-42)7-3-4-16-44)41-34(40-32)46-21-35-10-5-13-43(35)14-6-11-35/h1,8-9,17-19,23,38,44-45H,3-7,10-16,20-21H2.

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-(4-hydroxybutyl)piperazin-1-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-(4-hydroxybutyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 628.72 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-(4-hydroxybutyl)piperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 169184118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).