[7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C33H37FN4O — CID 153354387

About [7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 153354387) has the molecular formula C33H37FN4O and a molecular weight of 524.68 g/mol. Its IUPAC name is [7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 153354387
• Molecular Formula: C33H37FN4O
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.30
• IUPAC Name: [7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CCCCCCCc1ccc(-c2cc3cc(C(=O)N4CCc5ccccc5[C@H]4C)nc(C4CC4)n3n2)c(F)c1
• InChI: InChI=1S/C33H37FN4O/c1-3-4-5-6-7-10-23-13-16-28(29(34)19-23)30-20-26-21-31(35-32(25-14-15-25)38(26)36-30)33(39)37-18-17-24-11-8-9-12-27(24)22(37)2/h8-9,11-13,16,19-22,25H,3-7,10,14-15,17-18H2,1-2H3/t22-/m1/s1
• InChIKey: PANTYLXYMGJSAM-JOCHJYFZSA-N
• XLogP: 7.69
• TPSA: 50.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 153354387) is [7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCCCCCCc1ccc(-c2cc3cc(C(=O)N4CCc5ccccc5[C@H]4C)nc(C4CC4)n3n2)c(F)c1.

What is the InChIKey of [7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is PANTYLXYMGJSAM-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H37FN4O/c1-3-4-5-6-7-10-23-13-16-28(29(34)19-23)30-20-26-21-31(35-32(25-14-15-25)38(26)36-30)33(39)37-18-17-24-11-8-9-12-27(24)22(37)2/h8-9,11-13,16,19-22,25H,3-7,10,14-15,17-18H2,1-2H3/t22-/m1/s1.

What are the key properties of [7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 524.68 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [7-cyclopropyl-2-(2-fluoro-4-heptylphenyl)pyrazolo[1,5-c]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 153354387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).