3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane

C23H29F5N6S — CID 167518724

About 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane

3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane (PubChem CID 167518724) has the molecular formula C23H29F5N6S and a molecular weight of 516.58 g/mol. Its IUPAC name is 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane.

Molecular Properties

• Compound Name: 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane
• PubChem CID: 167518724
• Molecular Formula: C23H29F5N6S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.21
• IUPAC Name: 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane
• SMILES: CC(C)C.CSN1CCN(c2ncc3c(-c4cc(C(F)(F)F)c(F)c(C)c4F)nn(C)c3n2)CC1
• InChI: InChI=1S/C19H19F5N6S.C4H10/c1-10-14(20)11(8-13(15(10)21)19(22,23)24)16-12-9-25-18(26-17(12)28(2)27-16)29-4-6-30(31-3)7-5-29;1-4(2)3/h8-9H,4-7H2,1-3H3;4H,1-3H3
• InChIKey: VIBNFYXAHXRQAM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 50.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane?

The IUPAC name of 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane (CID 167518724) is 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane.

What is the SMILES notation for 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane?

The canonical SMILES for 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane is CC(C)C.CSN1CCN(c2ncc3c(-c4cc(C(F)(F)F)c(F)c(C)c4F)nn(C)c3n2)CC1.

What is the InChIKey of 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane?

The InChIKey is VIBNFYXAHXRQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N6S.C4H10/c1-10-14(20)11(8-13(15(10)21)19(22,23)24)16-12-9-25-18(26-17(12)28(2)27-16)29-4-6-30(31-3)7-5-29;1-4(2)3/h8-9H,4-7H2,1-3H3;4H,1-3H3.

What are the key properties of 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane?

3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane has a molecular weight of 516.58 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine;2-methylpropane is sourced from PubChem (CID 167518724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).