4-[4-(3,5-difluoropiperazin-1-yl)-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C33H32F4N6O2 — CID 176660957

About 4-[4-(3,5-difluoropiperazin-1-yl)-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,5-difluoropiperazin-1-yl)-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 176660957) has the molecular formula C33H32F4N6O2 and a molecular weight of 620.65 g/mol. Its IUPAC name is 4-[4-(3,5-difluoropiperazin-1-yl)-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,5-difluoropiperazin-1-yl)-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176660957
• Molecular Formula: C33H32F4N6O2
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.25
• IUPAC Name: 4-[4-(3,5-difluoropiperazin-1-yl)-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(CC)c4c(N5CC(F)NC(F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C33H32F4N6O2/c1-3-20-22(34)8-7-18-13-19(44)14-21(26(18)20)29-28(37)30-27(23(4-2)38-29)31(42-15-24(35)39-25(36)16-42)41-32(40-30)45-17-33-9-5-11-43(33)12-6-10-33/h1,7-8,13-14,24-25,39,44H,4-6,9-12,15-17H2,2H3
• InChIKey: SJCMIJSWNMPWMW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-(3,5-difluoropiperazin-1-yl)-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 176660957) is 4-[4-(3,5-difluoropiperazin-1-yl)-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[4-(3,5-difluoropiperazin-1-yl)-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(CC)c4c(N5CC(F)NC(F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

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

The InChIKey is SJCMIJSWNMPWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N6O2/c1-3-20-22(34)8-7-18-13-19(44)14-21(26(18)20)29-28(37)30-27(23(4-2)38-29)31(42-15-24(35)39-25(36)16-42)41-32(40-30)45-17-33-9-5-11-43(33)12-6-10-33/h1,7-8,13-14,24-25,39,44H,4-6,9-12,15-17H2,2H3.

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

4-[4-(3,5-difluoropiperazin-1-yl)-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 620.65 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,5-difluoropiperazin-1-yl)-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176660957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).