1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

C20H22F3N5O2S — CID 172599856

IUPAC1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncc3cnn(CC4CCCCC4)c3n2)cc1C(F)(F)F
InChIInChI=1S/C20H22F3N5O2S/c1-31(29,30)17-8-7-15(9-16(17)20(21,22)23)26-19-24-10-14-11-25-28(18(14)27-19)12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3,(H,24,26,27)
InChIKeyOSJHSVBHUXUFQE-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.57
Rot. Bonds5

About 1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 172599856) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID172599856
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC Name1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncc3cnn(CC4CCCCC4)c3n2)cc1C(F)(F)F
InChIInChI=1S/C20H22F3N5O2S/c1-31(29,30)17-8-7-15(9-16(17)20(21,22)23)26-19-24-10-14-11-25-28(18(14)27-19)12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3,(H,24,26,27)
InChIKeyOSJHSVBHUXUFQE-UHFFFAOYSA-N
XLogP4.57
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 172599910
1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 172599903
1-(cyclohexylmethyl)-6-methylpyrazolo[3,4-d]pyrimidine
CID 172599943
2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 54578887
methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 160622694
1-(cyclohexylmethyl)-N-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride
CID 172599757
1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 54578663
6-chloro-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidine
CID 172599841
1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 24959348
1-cycloheptyl-6-[4-(dimethylsulfamoylamino)anilino]pyrazolo[3,4-d]pyrimidine
CID 24958986
1-[2-[[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 174213574
3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid
CID 22315128

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 172599856) is 1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is CS(=O)(=O)c1ccc(Nc2ncc3cnn(CC4CCCCC4)c3n2)cc1C(F)(F)F.
What is the InChIKey of 1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is OSJHSVBHUXUFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-31(29,30)17-8-7-15(9-16(17)20(21,22)23)26-19-24-10-14-11-25-28(18(14)27-19)12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3,(H,24,26,27).
What are the key properties of 1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 453.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 172599856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).