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

C21H23N7O3S — CID 54675378

IUPAC3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC2C)c(Nc2ncnc3n[nH]c(-c4ccoc4)c23)c1
InChIInChI=1S/C21H23N7O3S/c1-13-4-3-8-28(13)17-6-5-15(32(29,30)22-2)10-16(17)25-20-18-19(14-7-9-31-11-14)26-27-21(18)24-12-23-20/h5-7,9-13,22H,3-4,8H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyHIGPBQGGBZDSKO-UHFFFAOYSA-N
MW453.53 g/mol
LogP3.25
Rot. Bonds6

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

3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide (PubChem CID 54675378) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol. Its IUPAC name is 3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide
PubChem CID54675378
Molecular FormulaC21H23N7O3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC Name3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC2C)c(Nc2ncnc3n[nH]c(-c4ccoc4)c23)c1
InChIInChI=1S/C21H23N7O3S/c1-13-4-3-8-28(13)17-6-5-15(32(29,30)22-2)10-16(17)25-20-18-19(14-7-9-31-11-14)26-27-21(18)24-12-23-20/h5-7,9-13,22H,3-4,8H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyHIGPBQGGBZDSKO-UHFFFAOYSA-N
XLogP3.25
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of 3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide (CID 54675378) is 3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for 3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCCC2C)c(Nc2ncnc3n[nH]c(-c4ccoc4)c23)c1.
What is the InChIKey of 3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is HIGPBQGGBZDSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S/c1-13-4-3-8-28(13)17-6-5-15(32(29,30)22-2)10-16(17)25-20-18-19(14-7-9-31-11-14)26-27-21(18)24-12-23-20/h5-7,9-13,22H,3-4,8H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide?
3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 453.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 54675378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).