5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide

C11H12N6O2S2 — CID 25315799

IUPAC5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide
SMILESCn1ncc2c(NCc3ccc(S(N)(=O)=O)s3)ncnc21
InChIInChI=1S/C11H12N6O2S2/c1-17-11-8(5-16-17)10(14-6-15-11)13-4-7-2-3-9(20-7)21(12,18)19/h2-3,5-6H,4H2,1H3,(H2,12,18,19)(H,13,14,15)
InChIKeyCDRZQDDGRLRYTP-UHFFFAOYSA-N
MW324.39 g/mol
LogP0.68
Rot. Bonds4

About 5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide

5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide (PubChem CID 25315799) has the molecular formula C11H12N6O2S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is 5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide
PubChem CID25315799
Molecular FormulaC11H12N6O2S2
Molecular Weight324.39 g/mol
Exact Mass324.05
IUPAC Name5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide
SMILESCn1ncc2c(NCc3ccc(S(N)(=O)=O)s3)ncnc21
InChIInChI=1S/C11H12N6O2S2/c1-17-11-8(5-16-17)10(14-6-15-11)13-4-7-2-3-9(20-7)21(12,18)19/h2-3,5-6H,4H2,1H3,(H2,12,18,19)(H,13,14,15)
InChIKeyCDRZQDDGRLRYTP-UHFFFAOYSA-N
XLogP0.68
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide (CID 25315799) is 5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide is Cn1ncc2c(NCc3ccc(S(N)(=O)=O)s3)ncnc21.
What is the InChIKey of 5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide?
The InChIKey is CDRZQDDGRLRYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2S2/c1-17-11-8(5-16-17)10(14-6-15-11)13-4-7-2-3-9(20-7)21(12,18)19/h2-3,5-6H,4H2,1H3,(H2,12,18,19)(H,13,14,15).
What are the key properties of 5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide?
5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide has a molecular weight of 324.39 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 25315799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).