4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide

C21H19BrFN5O2S — CID 21066332

IUPAC4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C21H19BrFN5O2S/c1-27(2)31(29,30)15-9-7-14(8-10-15)12-24-20-11-19(16-5-3-4-6-18(16)23)26-21-17(22)13-25-28(20)21/h3-11,13,24H,12H2,1-2H3
InChIKeyZGBVBTCMCLVINH-UHFFFAOYSA-N
MW504.39 g/mol
LogP4.16
Rot. Bonds6

About 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide

4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 21066332) has the molecular formula C21H19BrFN5O2S and a molecular weight of 504.39 g/mol. Its IUPAC name is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID21066332
Molecular FormulaC21H19BrFN5O2S
Molecular Weight504.39 g/mol
Exact Mass503.04
IUPAC Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C21H19BrFN5O2S/c1-27(2)31(29,30)15-9-7-14(8-10-15)12-24-20-11-19(16-5-3-4-6-18(16)23)26-21-17(22)13-25-28(20)21/h3-11,13,24H,12H2,1-2H3
InChIKeyZGBVBTCMCLVINH-UHFFFAOYSA-N
XLogP4.16
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide (CID 21066332) is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is ZGBVBTCMCLVINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O2S/c1-27(2)31(29,30)15-9-7-14(8-10-15)12-24-20-11-19(16-5-3-4-6-18(16)23)26-21-17(22)13-25-28(20)21/h3-11,13,24H,12H2,1-2H3.
What are the key properties of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 504.39 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 21066332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).