2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide

C13H22N6O2S — CID 56885919

IUPAC2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1nc(C(C)(C)C)nc2c1cnn2C
InChIInChI=1S/C13H22N6O2S/c1-13(2,3)12-17-10(15-6-7-22(20,21)14-4)9-8-16-19(5)11(9)18-12/h8,14H,6-7H2,1-5H3,(H,15,17,18)
InChIKeyDDLOCMAOWQWYSI-UHFFFAOYSA-N
MW326.43 g/mol
LogP0.62
Rot. Bonds5

About 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide

2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide (PubChem CID 56885919) has the molecular formula C13H22N6O2S and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide
PubChem CID56885919
Molecular FormulaC13H22N6O2S
Molecular Weight326.43 g/mol
Exact Mass326.15
IUPAC Name2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1nc(C(C)(C)C)nc2c1cnn2C
InChIInChI=1S/C13H22N6O2S/c1-13(2,3)12-17-10(15-6-7-22(20,21)14-4)9-8-16-19(5)11(9)18-12/h8,14H,6-7H2,1-5H3,(H,15,17,18)
InChIKeyDDLOCMAOWQWYSI-UHFFFAOYSA-N
XLogP0.62
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-tert-butyl-6-hydrazinyl-5-methylpyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 106341033
6-tert-butyl-1-methyl-N-[3-[(3S)-oxolan-3-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 95722949
6-tert-butyl-N-[[1-(methoxymethyl)cyclopropyl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56886002
6-cyclopentyl-N-(2-ethylsulfonylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56902966
2-[[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]amino]-N-methylethanesulfonamide
CID 106343155
2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-N-methylethanesulfonamide
CID 102675428
6-tert-butyl-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56899150
6-tert-butyl-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 95726265
(1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 95728731
6-tert-butyl-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56894827
6-tert-butyl-1-methyl-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 56902389
1-[2-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4,6-dimethylpyrimidin-2-one
CID 56915336

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide?
The IUPAC name of 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide (CID 56885919) is 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNc1nc(C(C)(C)C)nc2c1cnn2C.
What is the InChIKey of 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide?
The InChIKey is DDLOCMAOWQWYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2S/c1-13(2,3)12-17-10(15-6-7-22(20,21)14-4)9-8-16-19(5)11(9)18-12/h8,14H,6-7H2,1-5H3,(H,15,17,18).
What are the key properties of 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide?
2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide has a molecular weight of 326.43 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide is sourced from PubChem (CID 56885919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).