1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

C16H22N8O2S — CID 54578663

IUPAC1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCS(=O)(=O)N1CCC(Cn2ncc3cnc(Nc4cnn(C)c4)nc32)C1
InChIInChI=1S/C16H22N8O2S/c1-3-27(25,26)23-5-4-12(9-23)10-24-15-13(7-19-24)6-17-16(21-15)20-14-8-18-22(2)11-14/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,17,20,21)
InChIKeyJMHFPBHXZYRHHP-UHFFFAOYSA-N
MW390.47 g/mol
LogP0.98
Rot. Bonds6

About 1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 54578663) has the molecular formula C16H22N8O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID54578663
Molecular FormulaC16H22N8O2S
Molecular Weight390.47 g/mol
Exact Mass390.16
IUPAC Name1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCS(=O)(=O)N1CCC(Cn2ncc3cnc(Nc4cnn(C)c4)nc32)C1
InChIInChI=1S/C16H22N8O2S/c1-3-27(25,26)23-5-4-12(9-23)10-24-15-13(7-19-24)6-17-16(21-15)20-14-8-18-22(2)11-14/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,17,20,21)
InChIKeyJMHFPBHXZYRHHP-UHFFFAOYSA-N
XLogP0.98
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 160622694
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
1-[[4-(chloromethyl)cyclohexyl]methyl]-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 172599903
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 52913622
1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 66765269
1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67113576
1-[[6-(3-methylmorpholin-4-yl)-2-pyridinyl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 66765512
1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 172599856
N-(1-methylpyrazol-4-yl)-1-[(3-piperidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932982
4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 151093664
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 52913738
1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 172599910

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 54578663) is 1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is CCS(=O)(=O)N1CCC(Cn2ncc3cnc(Nc4cnn(C)c4)nc32)C1.
What is the InChIKey of 1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is JMHFPBHXZYRHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O2S/c1-3-27(25,26)23-5-4-12(9-23)10-24-15-13(7-19-24)6-17-16(21-15)20-14-8-18-22(2)11-14/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,17,20,21).
What are the key properties of 1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 390.47 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 54578663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).