1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C16H19N5O2S — CID 86816235

IUPAC1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)CC(C)Nc2ncnc3c2cnn3C)cc1
InChIInChI=1S/C16H19N5O2S/c1-11-4-6-13(7-5-11)24(22,23)9-12(2)20-15-14-8-19-21(3)16(14)18-10-17-15/h4-8,10,12H,9H2,1-3H3,(H,17,18,20)
InChIKeyQPFWHCLMXFDNKB-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.95
Rot. Bonds5

About 1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 86816235) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID86816235
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)CC(C)Nc2ncnc3c2cnn3C)cc1
InChIInChI=1S/C16H19N5O2S/c1-11-4-6-13(7-5-11)24(22,23)9-12(2)20-15-14-8-19-21(3)16(14)18-10-17-15/h4-8,10,12H,9H2,1-3H3,(H,17,18,20)
InChIKeyQPFWHCLMXFDNKB-UHFFFAOYSA-N
XLogP1.95
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 86816235) is 1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)CC(C)Nc2ncnc3c2cnn3C)cc1.
What is the InChIKey of 1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QPFWHCLMXFDNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-11-4-6-13(7-5-11)24(22,23)9-12(2)20-15-14-8-19-21(3)16(14)18-10-17-15/h4-8,10,12H,9H2,1-3H3,(H,17,18,20).
What are the key properties of 1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 345.43 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-(4-methylphenyl)sulfonylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 86816235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).