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

C29H34FN5O4 — CID 177203357

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

4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 177203357) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]-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-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 177203357
• Molecular Formula: C29H34FN5O4
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.26
• IUPAC Name: 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@H]5C[C@@H](O)CN5)nc(N5CCCCCC5)c4C3=O)c12
• InChI: InChI=1S/C29H34FN5O4/c1-2-21-22(30)8-7-17-11-19(36)13-24(25(17)21)35-15-23-26(28(35)38)27(34-9-5-3-4-6-10-34)33-29(32-23)39-16-18-12-20(37)14-31-18/h7-8,11,13,18,20,31,36-37H,2-6,9-10,12,14-16H2,1H3/t18-,20+/m0/s1
• InChIKey: AJWNPGQQLBJJDF-AZUAARDMSA-N
• XLogP: 3.68
• TPSA: 111.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]-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-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 177203357) is 4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]-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-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]-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-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OC[C@@H]5C[C@@H](O)CN5)nc(N5CCCCCC5)c4C3=O)c12.

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

The InChIKey is AJWNPGQQLBJJDF-AZUAARDMSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-2-21-22(30)8-7-17-11-19(36)13-24(25(17)21)35-15-23-26(28(35)38)27(34-9-5-3-4-6-10-34)33-29(32-23)39-16-18-12-20(37)14-31-18/h7-8,11,13,18,20,31,36-37H,2-6,9-10,12,14-16H2,1H3/t18-,20+/m0/s1.

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

4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 535.62 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 177203357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).