(2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone

C29H32ClFN6O — CID 98416459

About (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone

(2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone (PubChem CID 98416459) has the molecular formula C29H32ClFN6O and a molecular weight of 535.07 g/mol. Its IUPAC name is (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone.

Molecular Properties

• Compound Name: (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone
• PubChem CID: 98416459
• Molecular Formula: C29H32ClFN6O
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.23
• IUPAC Name: (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone
• SMILES: CCCCc1nc(N2CCCN(C(=O)[C@@H](Cl)c3ccccc3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C29H32ClFN6O/c1-3-4-11-24-32-27(25-20(2)34-37(28(25)33-24)23-14-12-22(31)13-15-23)35-16-8-17-36(19-18-35)29(38)26(30)21-9-6-5-7-10-21/h5-7,9-10,12-15,26H,3-4,8,11,16-19H2,1-2H3/t26-/m0/s1
• InChIKey: BYJKRAXBOIRVDG-SANMLTNESA-N
• XLogP: 5.62
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone?

The IUPAC name of (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone (CID 98416459) is (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone.

What is the SMILES notation for (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone?

The canonical SMILES for (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone is CCCCc1nc(N2CCCN(C(=O)[C@@H](Cl)c3ccccc3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1.

What is the InChIKey of (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone?

The InChIKey is BYJKRAXBOIRVDG-SANMLTNESA-N. The full InChI is InChI=1S/C29H32ClFN6O/c1-3-4-11-24-32-27(25-20(2)34-37(28(25)33-24)23-14-12-22(31)13-15-23)35-16-8-17-36(19-18-35)29(38)26(30)21-9-6-5-7-10-21/h5-7,9-10,12-15,26H,3-4,8,11,16-19H2,1-2H3/t26-/m0/s1.

What are the key properties of (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone?

(2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone has a molecular weight of 535.07 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[6-butyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-chloro-2-phenylethanone is sourced from PubChem (CID 98416459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).