4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C15H19N7O2S2 — CID 156539668

IUPAC4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCn1ncc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(SCCN)nc21
InChIInChI=1S/C15H19N7O2S2/c1-22-14-12(9-19-22)13(20-15(21-14)25-7-6-16)18-8-10-2-4-11(5-3-10)26(17,23)24/h2-5,9H,6-8,16H2,1H3,(H2,17,23,24)(H,18,20,21)
InChIKeyQSVDMQYEWRELOU-UHFFFAOYSA-N
MW393.50 g/mol
LogP0.67
Rot. Bonds7

About 4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 156539668) has the molecular formula C15H19N7O2S2 and a molecular weight of 393.50 g/mol. Its IUPAC name is 4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID156539668
Molecular FormulaC15H19N7O2S2
Molecular Weight393.50 g/mol
Exact Mass393.10
IUPAC Name4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCn1ncc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(SCCN)nc21
InChIInChI=1S/C15H19N7O2S2/c1-22-14-12(9-19-22)13(20-15(21-14)25-7-6-16)18-8-10-2-4-11(5-3-10)26(17,23)24/h2-5,9H,6-8,16H2,1H3,(H2,17,23,24)(H,18,20,21)
InChIKeyQSVDMQYEWRELOU-UHFFFAOYSA-N
XLogP0.67
TPSA141.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide with MolForge

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Related Compounds

tert-butyl N-[2-[1-methyl-4-[(4-sulfamoylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]sulfanylethyl]carbamate
CID 156539145
4-[[[6-(diethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]benzenesulfonamide
CID 156539103
4-[[(1-methyl-6-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-4-yl)amino]methyl]benzenesulfonamide
CID 156539257
4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide
CID 156539056
4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 156555288
4-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonic acid
CID 175315839
1,6-dimethyl-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166185839
4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 7216335
4-N-[(4-methoxyphenyl)methyl]-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795340
6-N,6-N,1-trimethyl-4-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 146059619
6-[[(6-chloro-1-methylpyrazolo[5,4-b]pyridin-4-yl)amino]methyl]pyridine-3-sulfonamide
CID 156538991
4-[[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6-methyl-1H-pyridin-2-one
CID 138023130

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 156539668) is 4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is Cn1ncc2c(NCc3ccc(S(N)(=O)=O)cc3)nc(SCCN)nc21.
What is the InChIKey of 4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is QSVDMQYEWRELOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O2S2/c1-22-14-12(9-19-22)13(20-15(21-14)25-7-6-16)18-8-10-2-4-11(5-3-10)26(17,23)24/h2-5,9H,6-8,16H2,1H3,(H2,17,23,24)(H,18,20,21).
What are the key properties of 4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 393.50 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 156539668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).