3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C26H34ClFN6O — CID 93298939

About 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one

3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 93298939) has the molecular formula C26H34ClFN6O and a molecular weight of 501.05 g/mol. Its IUPAC name is 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 93298939
• Molecular Formula: C26H34ClFN6O
• Molecular Weight: 501.05 g/mol
• Exact Mass: 500.25
• IUPAC Name: 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
• SMILES: CCC[C@H](C)c1nc(N2CCN(C(=O)C(C)(C)CCl)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C26H34ClFN6O/c1-6-7-17(2)22-29-23(32-12-14-33(15-13-32)25(35)26(4,5)16-27)21-18(3)31-34(24(21)30-22)20-10-8-19(28)9-11-20/h8-11,17H,6-7,12-16H2,1-5H3/t17-/m0/s1
• InChIKey: IIIZGCPQGMCEMZ-KRWDZBQOSA-N
• XLogP: 5.08
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.05
LogP ≤ 5	5.08
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 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 93298939) is 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CCC[C@H](C)c1nc(N2CCN(C(=O)C(C)(C)CCl)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1.

What is the InChIKey of 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is IIIZGCPQGMCEMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H34ClFN6O/c1-6-7-17(2)22-29-23(32-12-14-33(15-13-32)25(35)26(4,5)16-27)21-18(3)31-34(24(21)30-22)20-10-8-19(28)9-11-20/h8-11,17H,6-7,12-16H2,1-5H3/t17-/m0/s1.

What are the key properties of 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?

3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 501.05 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 93298939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).