3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol

C21H24F3N7O3S — CID 156716452

About 3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol

3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol (PubChem CID 156716452) has the molecular formula C21H24F3N7O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is 3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol
• PubChem CID: 156716452
• Molecular Formula: C21H24F3N7O3S
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.16
• IUPAC Name: 3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol
• SMILES: CS(=O)(=O)N1CCN(c2nc(NC3CC(O)C3)nc3c2cnn3-c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C21H24F3N7O3S/c1-35(33,34)30-7-5-29(6-8-30)18-17-12-25-31(15-4-2-3-13(9-15)21(22,23)24)19(17)28-20(27-18)26-14-10-16(32)11-14/h2-4,9,12,14,16,32H,5-8,10-11H2,1H3,(H,26,27,28)
• InChIKey: SWCBPXAFMVYYDF-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol?

The IUPAC name of 3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol (CID 156716452) is 3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol.

What is the SMILES notation for 3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol?

The canonical SMILES for 3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol is CS(=O)(=O)N1CCN(c2nc(NC3CC(O)C3)nc3c2cnn3-c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol?

The InChIKey is SWCBPXAFMVYYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O3S/c1-35(33,34)30-7-5-29(6-8-30)18-17-12-25-31(15-4-2-3-13(9-15)21(22,23)24)19(17)28-20(27-18)26-14-10-16(32)11-14/h2-4,9,12,14,16,32H,5-8,10-11H2,1H3,(H,26,27,28).

What are the key properties of 3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol?

3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol has a molecular weight of 511.53 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol is sourced from PubChem (CID 156716452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).