4-[4-[3-(aminosulfanylmethyl)piperidin-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

C33H38F2N6O2S — CID 167120087

About 4-[4-[3-(aminosulfanylmethyl)piperidin-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-(aminosulfanylmethyl)piperidin-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 167120087) has the molecular formula C33H38F2N6O2S and a molecular weight of 620.77 g/mol. Its IUPAC name is 4-[4-[3-(aminosulfanylmethyl)piperidin-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-(aminosulfanylmethyl)piperidin-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: 167120087
• Molecular Formula: C33H38F2N6O2S
• Molecular Weight: 620.77 g/mol
• Exact Mass: 620.27
• IUPAC Name: 4-[4-[3-(aminosulfanylmethyl)piperidin-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(N5CCCC(CSN)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C33H38F2N6O2S/c1-2-23-26(34)8-7-21-14-22(42)15-24(27(21)23)29-28(35)30-25(16-37-29)31(40-11-3-6-20(17-40)18-44-36)39-32(38-30)43-19-33-9-4-12-41(33)13-5-10-33/h7-8,14-16,20,42H,2-6,9-13,17-19,36H2,1H3
• InChIKey: MQERBZUHASTVHL-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.77
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(aminosulfanylmethyl)piperidin-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-(aminosulfanylmethyl)piperidin-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 167120087) is 4-[4-[3-(aminosulfanylmethyl)piperidin-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-(aminosulfanylmethyl)piperidin-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-(aminosulfanylmethyl)piperidin-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(N5CCCC(CSN)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 4-[4-[3-(aminosulfanylmethyl)piperidin-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 MQERBZUHASTVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6O2S/c1-2-23-26(34)8-7-21-14-22(42)15-24(27(21)23)29-28(35)30-25(16-37-29)31(40-11-3-6-20(17-40)18-44-36)39-32(38-30)43-19-33-9-4-12-41(33)13-5-10-33/h7-8,14-16,20,42H,2-6,9-13,17-19,36H2,1H3.

What are the key properties of 4-[4-[3-(aminosulfanylmethyl)piperidin-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-(aminosulfanylmethyl)piperidin-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 620.77 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(aminosulfanylmethyl)piperidin-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 167120087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).