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

C29H34FN5O3 — CID 177203276

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

2-[(1-aminocyclobutyl)methoxy]-4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 177203276) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[(1-aminocyclobutyl)methoxy]-4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-[(1-aminocyclobutyl)methoxy]-4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 177203276
• Molecular Formula: C29H34FN5O3
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-[(1-aminocyclobutyl)methoxy]-4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC5(N)CCC5)nc(N5CCCCCC5)c4C3=O)c12
• InChI: InChI=1S/C29H34FN5O3/c1-2-20-21(30)9-8-18-14-19(36)15-23(24(18)20)35-16-22-25(27(35)37)26(34-12-5-3-4-6-13-34)33-28(32-22)38-17-29(31)10-7-11-29/h8-9,14-15,36H,2-7,10-13,16-17,31H2,1H3
• InChIKey: LWGUUYBAGDQXHH-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 104.81 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	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(1-aminocyclobutyl)methoxy]-4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 177203276) is 2-[(1-aminocyclobutyl)methoxy]-4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

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

The canonical SMILES for 2-[(1-aminocyclobutyl)methoxy]-4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC5(N)CCC5)nc(N5CCCCCC5)c4C3=O)c12.

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

The InChIKey is LWGUUYBAGDQXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-2-20-21(30)9-8-18-14-19(36)15-23(24(18)20)35-16-22-25(27(35)37)26(34-12-5-3-4-6-13-34)33-28(32-22)38-17-29(31)10-7-11-29/h8-9,14-15,36H,2-7,10-13,16-17,31H2,1H3.

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

2-[(1-aminocyclobutyl)methoxy]-4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 519.62 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-aminocyclobutyl)methoxy]-4-(azepan-1-yl)-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 177203276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).