(4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

C33H41FN6O2 — CID 42808694

About (4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

(4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 42808694) has the molecular formula C33H41FN6O2 and a molecular weight of 572.73 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: (4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
• PubChem CID: 42808694
• Molecular Formula: C33H41FN6O2
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.33
• IUPAC Name: (4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
• SMILES: CCCCOc1ccc(C(=O)N2CCCN(c3nc(C(C)CCC)nc4c3c(C)nn4-c3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C33H41FN6O2/c1-5-7-22-42-28-16-10-25(11-17-28)33(41)39-19-8-18-38(20-21-39)31-29-24(4)37-40(27-14-12-26(34)13-15-27)32(29)36-30(35-31)23(3)9-6-2/h10-17,23H,5-9,18-22H2,1-4H3
• InChIKey: URLLUTNCIIYDSA-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?

The IUPAC name of (4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 42808694) is (4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for (4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?

The canonical SMILES for (4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCCN(c3nc(C(C)CCC)nc4c3c(C)nn4-c3ccc(F)cc3)CC2)cc1.

What is the InChIKey of (4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?

The InChIKey is URLLUTNCIIYDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN6O2/c1-5-7-22-42-28-16-10-25(11-17-28)33(41)39-19-8-18-38(20-21-39)31-29-24(4)37-40(27-14-12-26(34)13-15-27)32(29)36-30(35-31)23(3)9-6-2/h10-17,23H,5-9,18-22H2,1-4H3.

What are the key properties of (4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?

(4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 572.73 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butoxyphenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42808694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).