3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine

C16H17Cl2F3N8O2S — CID 138710706

IUPAC3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCS(=O)(=O)N1CCC(n2cc(Nc3ncc4c(Cl)nn(CC(F)(F)F)c4n3)c(Cl)n2)CC1
InChIInChI=1S/C16H17Cl2F3N8O2S/c1-32(30,31)27-4-2-9(3-5-27)28-7-11(13(18)26-28)23-15-22-6-10-12(17)25-29(14(10)24-15)8-16(19,20)21/h6-7,9H,2-5,8H2,1H3,(H,22,23,24)
InChIKeyUUIBUZJZFZFSDT-UHFFFAOYSA-N
MW513.33 g/mol
LogP3.23
Rot. Bonds5

About 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine

3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 138710706) has the molecular formula C16H17Cl2F3N8O2S and a molecular weight of 513.33 g/mol. Its IUPAC name is 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID138710706
Molecular FormulaC16H17Cl2F3N8O2S
Molecular Weight513.33 g/mol
Exact Mass512.05
IUPAC Name3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCS(=O)(=O)N1CCC(n2cc(Nc3ncc4c(Cl)nn(CC(F)(F)F)c4n3)c(Cl)n2)CC1
InChIInChI=1S/C16H17Cl2F3N8O2S/c1-32(30,31)27-4-2-9(3-5-27)28-7-11(13(18)26-28)23-15-22-6-10-12(17)25-29(14(10)24-15)8-16(19,20)21/h6-7,9H,2-5,8H2,1H3,(H,22,23,24)
InChIKeyUUIBUZJZFZFSDT-UHFFFAOYSA-N
XLogP3.23
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 138710707
1-[4-[3-Chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 138710708
5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine
CID 138710503
3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
CID 138710567
3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
CID 138710618
1-[4-[3-Chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 138710619
3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine
CID 138710621
3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
CID 138710622
3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
CID 138710623
5-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-cyclopropylpyrrolo[2,3-d]pyrimidin-2-amine
CID 138710703
1-[4-[3-Chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 138711090
3-chloro-N-[3-chloro-1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
CID 142603033

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 138710706) is 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine is CS(=O)(=O)N1CCC(n2cc(Nc3ncc4c(Cl)nn(CC(F)(F)F)c4n3)c(Cl)n2)CC1.
What is the InChIKey of 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is UUIBUZJZFZFSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F3N8O2S/c1-32(30,31)27-4-2-9(3-5-27)28-7-11(13(18)26-28)23-15-22-6-10-12(17)25-29(14(10)24-15)8-16(19,20)21/h6-7,9H,2-5,8H2,1H3,(H,22,23,24).
What are the key properties of 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine?
3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 513.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 138710706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).