4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one

C31H33FN6O3 — CID 177203321

About 4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one

4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 177203321) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 177203321
• Molecular Formula: C31H33FN6O3
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.26
• IUPAC Name: 4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-n3[nH]c4nc(OCC56CCCN5CCC6)nc(N5CCCCCC5)c4c3=O)c12
• InChI: InChI=1S/C31H33FN6O3/c1-2-22-23(32)10-9-20-17-21(39)18-24(25(20)22)38-29(40)26-27(35-38)33-30(34-28(26)36-13-5-3-4-6-14-36)41-19-31-11-7-15-37(31)16-8-12-31/h1,9-10,17-18,39H,3-8,11-16,19H2,(H,33,34,35)
• InChIKey: IYEFHTNLZCWUIF-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 99.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one (CID 177203321) is 4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one is C#Cc1c(F)ccc2cc(O)cc(-n3[nH]c4nc(OCC56CCCN5CCC6)nc(N5CCCCCC5)c4c3=O)c12.

What is the InChIKey of 4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is IYEFHTNLZCWUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O3/c1-2-22-23(32)10-9-20-17-21(39)18-24(25(20)22)38-29(40)26-27(35-38)33-30(34-28(26)36-13-5-3-4-6-14-36)41-19-31-11-7-15-37(31)16-8-12-31/h1,9-10,17-18,39H,3-8,11-16,19H2,(H,33,34,35).

What are the key properties of 4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one?

4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 556.64 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-2-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 177203321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).