1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one

C34H49FN6O — CID 83275879

About 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one

1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one (PubChem CID 83275879) has the molecular formula C34H49FN6O and a molecular weight of 576.81 g/mol. Its IUPAC name is 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one
• PubChem CID: 83275879
• Molecular Formula: C34H49FN6O
• Molecular Weight: 576.81 g/mol
• Exact Mass: 576.40
• IUPAC Name: 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one
• SMILES: CCCCCCCCCC(=O)N1CCCN(c2nc(CC3CCCCC3)nc3c2c(C)nn3-c2ccc(F)cc2)CC1
• InChI: InChI=1S/C34H49FN6O/c1-3-4-5-6-7-8-12-16-31(42)39-21-13-22-40(24-23-39)33-32-26(2)38-41(29-19-17-28(35)18-20-29)34(32)37-30(36-33)25-27-14-10-9-11-15-27/h17-20,27H,3-16,21-25H2,1-2H3
• InChIKey: MAVRZKBEVCGLSQ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.81
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one?

The IUPAC name of 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one (CID 83275879) is 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one.

What is the SMILES notation for 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one?

The canonical SMILES for 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one is CCCCCCCCCC(=O)N1CCCN(c2nc(CC3CCCCC3)nc3c2c(C)nn3-c2ccc(F)cc2)CC1.

What is the InChIKey of 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one?

The InChIKey is MAVRZKBEVCGLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49FN6O/c1-3-4-5-6-7-8-12-16-31(42)39-21-13-22-40(24-23-39)33-32-26(2)38-41(29-19-17-28(35)18-20-29)34(32)37-30(36-33)25-27-14-10-9-11-15-27/h17-20,27H,3-16,21-25H2,1-2H3.

What are the key properties of 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one?

1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one has a molecular weight of 576.81 g/mol, XLogP of 7.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one is sourced from PubChem (CID 83275879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).