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

C35H42F4N6O3 — CID 169184112

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

4-[4-[3-(difluoromethoxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;ethane (PubChem CID 169184112) has the molecular formula C35H42F4N6O3 and a molecular weight of 670.75 g/mol. Its IUPAC name is 4-[4-[3-(difluoromethoxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;ethane.

Molecular Properties

• Compound Name: 4-[4-[3-(difluoromethoxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;ethane
• PubChem CID: 169184112
• Molecular Formula: C35H42F4N6O3
• Molecular Weight: 670.75 g/mol
• Exact Mass: 670.33
• IUPAC Name: 4-[4-[3-(difluoromethoxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;ethane
• SMILES: CC.CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCNC(COC(F)F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C33H36F4N6O3.C2H6/c1-2-22-25(34)6-5-19-13-21(44)14-23(26(19)22)28-27(35)29-24(15-39-28)30(42-12-9-38-20(16-42)17-45-31(36)37)41-32(40-29)46-18-33-7-3-10-43(33)11-4-8-33;1-2/h5-6,13-15,20,31,38,44H,2-4,7-12,16-18H2,1H3;1-2H3
• InChIKey: YWQBUJMIMYPVGV-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.75
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-(difluoromethoxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;ethane (CID 169184112) is 4-[4-[3-(difluoromethoxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;ethane.

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

The canonical SMILES for 4-[4-[3-(difluoromethoxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;ethane is CC.CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCNC(COC(F)F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

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

The InChIKey is YWQBUJMIMYPVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4N6O3.C2H6/c1-2-22-25(34)6-5-19-13-21(44)14-23(26(19)22)28-27(35)29-24(15-39-28)30(42-12-9-38-20(16-42)17-45-31(36)37)41-32(40-29)46-18-33-7-3-10-43(33)11-4-8-33;1-2/h5-6,13-15,20,31,38,44H,2-4,7-12,16-18H2,1H3;1-2H3.

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

4-[4-[3-(difluoromethoxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;ethane has a molecular weight of 670.75 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(difluoromethoxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;ethane is sourced from PubChem (CID 169184112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).