[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid

C15H16N6O2S — CID 69188997

IUPAC[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid
SMILESCSc1ncc2c(Nc3cc(NC(=O)O)ccc3C)nn(C)c2n1
InChIInChI=1S/C15H16N6O2S/c1-8-4-5-9(17-15(22)23)6-11(8)18-12-10-7-16-14(24-3)19-13(10)21(2)20-12/h4-7,17H,1-3H3,(H,18,20)(H,22,23)
InChIKeyFRRJMVBSTNARMG-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.23
Rot. Bonds4

About [4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid

[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid (PubChem CID 69188997) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is [4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid
PubChem CID69188997
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid
SMILESCSc1ncc2c(Nc3cc(NC(=O)O)ccc3C)nn(C)c2n1
InChIInChI=1S/C15H16N6O2S/c1-8-4-5-9(17-15(22)23)6-11(8)18-12-10-7-16-14(24-3)19-13(10)21(2)20-12/h4-7,17H,1-3H3,(H,18,20)(H,22,23)
InChIKeyFRRJMVBSTNARMG-UHFFFAOYSA-N
XLogP3.23
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid?
The IUPAC name of [4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid (CID 69188997) is [4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid.
What is the SMILES notation for [4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid?
The canonical SMILES for [4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid is CSc1ncc2c(Nc3cc(NC(=O)O)ccc3C)nn(C)c2n1.
What is the InChIKey of [4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid?
The InChIKey is FRRJMVBSTNARMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-8-4-5-9(17-15(22)23)6-11(8)18-12-10-7-16-14(24-3)19-13(10)21(2)20-12/h4-7,17H,1-3H3,(H,18,20)(H,22,23).
What are the key properties of [4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid?
[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid has a molecular weight of 344.40 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamic acid is sourced from PubChem (CID 69188997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).