4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid

C18H16N6O3S — CID 175315839

IUPAC4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid
SMILESCn1ncc2c(NCc3ccc(S(=O)(=O)O)cc3)nc(-c3ccncc3)nc21
InChIInChI=1S/C18H16N6O3S/c1-24-18-15(11-21-24)17(22-16(23-18)13-6-8-19-9-7-13)20-10-12-2-4-14(5-3-12)28(25,26)27/h2-9,11H,10H2,1H3,(H,20,22,23)(H,25,26,27)
InChIKeyMBGBKSQQJBPTRX-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.28
Rot. Bonds5

About 4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid

4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid (PubChem CID 175315839) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid
PubChem CID175315839
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid
SMILESCn1ncc2c(NCc3ccc(S(=O)(=O)O)cc3)nc(-c3ccncc3)nc21
InChIInChI=1S/C18H16N6O3S/c1-24-18-15(11-21-24)17(22-16(23-18)13-6-8-19-9-7-13)20-10-12-2-4-14(5-3-12)28(25,26)27/h2-9,11H,10H2,1H3,(H,20,22,23)(H,25,26,27)
InChIKeyMBGBKSQQJBPTRX-UHFFFAOYSA-N
XLogP2.28
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid (CID 175315839) is 4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid is Cn1ncc2c(NCc3ccc(S(=O)(=O)O)cc3)nc(-c3ccncc3)nc21.
What is the InChIKey of 4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid?
The InChIKey is MBGBKSQQJBPTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-24-18-15(11-21-24)17(22-16(23-18)13-6-8-19-9-7-13)20-10-12-2-4-14(5-3-12)28(25,26)27/h2-9,11H,10H2,1H3,(H,20,22,23)(H,25,26,27).
What are the key properties of 4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid?
4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid has a molecular weight of 396.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid is sourced from PubChem (CID 175315839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).