3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide

C18H22BrN7O2S — CID 54675295

IUPAC3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(C)CC2)c(Nc2ncnc3n[nH]c(Br)c23)c1
InChIInChI=1S/C18H22BrN7O2S/c1-11-5-7-26(8-6-11)14-4-3-12(29(27,28)20-2)9-13(14)23-17-15-16(19)24-25-18(15)22-10-21-17/h3-4,9-11,20H,5-8H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyOQZGTILEUDLNDG-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.00
Rot. Bonds5

About 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide

3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide (PubChem CID 54675295) has the molecular formula C18H22BrN7O2S and a molecular weight of 480.39 g/mol. Its IUPAC name is 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide
PubChem CID54675295
Molecular FormulaC18H22BrN7O2S
Molecular Weight480.39 g/mol
Exact Mass479.07
IUPAC Name3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(C)CC2)c(Nc2ncnc3n[nH]c(Br)c23)c1
InChIInChI=1S/C18H22BrN7O2S/c1-11-5-7-26(8-6-11)14-4-3-12(29(27,28)20-2)9-13(14)23-17-15-16(19)24-25-18(15)22-10-21-17/h3-4,9-11,20H,5-8H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyOQZGTILEUDLNDG-UHFFFAOYSA-N
XLogP3.00
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide?
The IUPAC name of 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide (CID 54675295) is 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide?
The canonical SMILES for 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCC(C)CC2)c(Nc2ncnc3n[nH]c(Br)c23)c1.
What is the InChIKey of 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide?
The InChIKey is OQZGTILEUDLNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN7O2S/c1-11-5-7-26(8-6-11)14-4-3-12(29(27,28)20-2)9-13(14)23-17-15-16(19)24-25-18(15)22-10-21-17/h3-4,9-11,20H,5-8H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide?
3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide has a molecular weight of 480.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 54675295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).