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

C32H32F2N6O3 — CID 169255815

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-piperazin-1-ylpyrido[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)-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 169255815) has the molecular formula C32H32F2N6O3 and a molecular weight of 586.64 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-piperazin-1-ylpyrido[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)-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 169255815
• Molecular Formula: C32H32F2N6O3
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.25
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCNCC5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C32H32F2N6O3/c1-3-21-23(33)7-6-19-16-20(41)17-22(24(19)21)27-26(34)28-25(30(36-27)42-2)29(39-14-10-35-11-15-39)38-31(37-28)43-18-32-8-4-12-40(32)13-5-9-32/h1,6-7,16-17,35,41H,4-5,8-15,18H2,2H3
• InChIKey: QJTDVUSLKMQCOG-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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)-5-methoxy-4-piperazin-1-ylpyrido[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)-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 169255815) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-piperazin-1-ylpyrido[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)-5-methoxy-4-piperazin-1-ylpyrido[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)-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCNCC5)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)-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is QJTDVUSLKMQCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O3/c1-3-21-23(33)7-6-19-16-20(41)17-22(24(19)21)27-26(34)28-25(30(36-27)42-2)29(39-14-10-35-11-15-39)38-31(37-28)43-18-32-8-4-12-40(32)13-5-9-32/h1,6-7,16-17,35,41H,4-5,8-15,18H2,2H3.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-piperazin-1-ylpyrido[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)-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 586.64 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 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)-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 169255815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).