4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C29H34FN5O3 — CID 177203166

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

4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 177203166) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 177203166
• Molecular Formula: C29H34FN5O3
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.26
• IUPAC Name: 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC5CCCN5)nc(N5CCCCCC5)c4C3=O)c12
• InChI: InChI=1S/C29H34FN5O3/c1-2-21-22(30)10-9-18-14-20(36)15-24(25(18)21)35-16-23-26(28(35)37)27(34-12-5-3-4-6-13-34)33-29(32-23)38-17-19-8-7-11-31-19/h9-10,14-15,19,31,36H,2-8,11-13,16-17H2,1H3
• InChIKey: GNGRVEOYLCAUQY-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 177203166) is 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

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

The canonical SMILES for 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC5CCCN5)nc(N5CCCCCC5)c4C3=O)c12.

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

The InChIKey is GNGRVEOYLCAUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-2-21-22(30)10-9-18-14-20(36)15-24(25(18)21)35-16-23-26(28(35)37)27(34-12-5-3-4-6-13-34)33-29(32-23)38-17-19-8-7-11-31-19/h9-10,14-15,19,31,36H,2-8,11-13,16-17H2,1H3.

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

4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 519.62 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(pyrrolidin-2-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 177203166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).