2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C20H21F3N6O2 — CID 53196630

IUPAC2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCC1CCN(c2ncnc3c2cnn3CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21F3N6O2/c1-13-6-8-28(9-7-13)18-16-10-26-29(19(16)25-12-24-18)11-17(30)27-14-2-4-15(5-3-14)31-20(21,22)23/h2-5,10,12-13H,6-9,11H2,1H3,(H,27,30)
InChIKeyKPHHALUBEWREHS-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.60
Rot. Bonds5

About 2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 53196630) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID53196630
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCC1CCN(c2ncnc3c2cnn3CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21F3N6O2/c1-13-6-8-28(9-7-13)18-16-10-26-29(19(16)25-12-24-18)11-17(30)27-14-2-4-15(5-3-14)31-20(21,22)23/h2-5,10,12-13H,6-9,11H2,1H3,(H,27,30)
InChIKeyKPHHALUBEWREHS-UHFFFAOYSA-N
XLogP3.60
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 53196630) is 2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is CC1CCN(c2ncnc3c2cnn3CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is KPHHALUBEWREHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-13-6-8-28(9-7-13)18-16-10-26-29(19(16)25-12-24-18)11-17(30)27-14-2-4-15(5-3-14)31-20(21,22)23/h2-5,10,12-13H,6-9,11H2,1H3,(H,27,30).
What are the key properties of 2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 434.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 53196630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).