4-[4-(3,5-dimethylpiperidin-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

C34H39F2N5O2 — CID 164534749

About 4-[4-(3,5-dimethylpiperidin-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

4-[4-(3,5-dimethylpiperidin-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 (PubChem CID 164534749) has the molecular formula C34H39F2N5O2 and a molecular weight of 587.72 g/mol. Its IUPAC name is 4-[4-(3,5-dimethylpiperidin-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.

Molecular Properties

• Compound Name: 4-[4-(3,5-dimethylpiperidin-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
• PubChem CID: 164534749
• Molecular Formula: C34H39F2N5O2
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.31
• IUPAC Name: 4-[4-(3,5-dimethylpiperidin-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
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC(C)CC(C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C34H39F2N5O2/c1-4-24-27(35)8-7-22-14-23(42)15-25(28(22)24)30-29(36)31-26(16-37-30)32(40-17-20(2)13-21(3)18-40)39-33(38-31)43-19-34-9-5-11-41(34)12-6-10-34/h7-8,14-16,20-21,42H,4-6,9-13,17-19H2,1-3H3
• InChIKey: VMJZWSHDCYWRBK-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethylpiperidin-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?

The IUPAC name of 4-[4-(3,5-dimethylpiperidin-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 (CID 164534749) is 4-[4-(3,5-dimethylpiperidin-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.

What is the SMILES notation for 4-[4-(3,5-dimethylpiperidin-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?

The canonical SMILES for 4-[4-(3,5-dimethylpiperidin-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 is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC(C)CC(C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,5-dimethylpiperidin-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?

The InChIKey is VMJZWSHDCYWRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N5O2/c1-4-24-27(35)8-7-22-14-23(42)15-25(28(22)24)30-29(36)31-26(16-37-30)32(40-17-20(2)13-21(3)18-40)39-33(38-31)43-19-34-9-5-11-41(34)12-6-10-34/h7-8,14-16,20-21,42H,4-6,9-13,17-19H2,1-3H3.

What are the key properties of 4-[4-(3,5-dimethylpiperidin-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?

4-[4-(3,5-dimethylpiperidin-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 has a molecular weight of 587.72 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,5-dimethylpiperidin-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 is sourced from PubChem (CID 164534749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).