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

C21H22F3N5O2S — CID 172599910

IUPAC1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESC=CS(=O)(=O)c1ccc(Nc2ncc3cnn(CC4CCCCC4)c3n2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O2S/c1-2-32(30,31)18-9-8-16(10-17(18)21(22,23)24)27-20-25-11-15-12-26-29(19(15)28-20)13-14-6-4-3-5-7-14/h2,8-12,14H,1,3-7,13H2,(H,25,27,28)
InChIKeyUPUSZJAGKYUCKG-UHFFFAOYSA-N
MW465.50 g/mol
LogP5.09
Rot. Bonds6

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

1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 172599910) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID172599910
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESC=CS(=O)(=O)c1ccc(Nc2ncc3cnn(CC4CCCCC4)c3n2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O2S/c1-2-32(30,31)18-9-8-16(10-17(18)21(22,23)24)27-20-25-11-15-12-26-29(19(15)28-20)13-14-6-4-3-5-7-14/h2,8-12,14H,1,3-7,13H2,(H,25,27,28)
InChIKeyUPUSZJAGKYUCKG-UHFFFAOYSA-N
XLogP5.09
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 172599856
1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 172599903
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
1-(cyclohexylmethyl)-6-methylpyrazolo[3,4-d]pyrimidine
CID 172599943
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-[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
ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 67003385
1-cycloheptyl-6-[4-(dimethylsulfamoylamino)anilino]pyrazolo[3,4-d]pyrimidine
CID 24958986

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 172599910) is 1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is C=CS(=O)(=O)c1ccc(Nc2ncc3cnn(CC4CCCCC4)c3n2)cc1C(F)(F)F.
What is the InChIKey of 1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is UPUSZJAGKYUCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-2-32(30,31)18-9-8-16(10-17(18)21(22,23)24)27-20-25-11-15-12-26-29(19(15)28-20)13-14-6-4-3-5-7-14/h2,8-12,14H,1,3-7,13H2,(H,25,27,28).
What are the key properties of 1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 465.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 172599910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).