N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide

C22H20BrClFN5O2S — CID 21067842

IUPACN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide
SMILESCN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C22H20BrClFN5O2S/c1-29(33(31,32)16-7-4-6-15(25)12-16)11-5-10-26-21-13-20(17-8-2-3-9-19(17)24)28-22-18(23)14-27-30(21)22/h2-4,6-9,12-14,26H,5,10-11H2,1H3
InChIKeyXAVHKKVDXFUDDB-UHFFFAOYSA-N
MW552.86 g/mol
LogP5.07
Rot. Bonds8

About N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide (PubChem CID 21067842) has the molecular formula C22H20BrClFN5O2S and a molecular weight of 552.86 g/mol. Its IUPAC name is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide
PubChem CID21067842
Molecular FormulaC22H20BrClFN5O2S
Molecular Weight552.86 g/mol
Exact Mass551.02
IUPAC NameN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide
SMILESCN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C22H20BrClFN5O2S/c1-29(33(31,32)16-7-4-6-15(25)12-16)11-5-10-26-21-13-20(17-8-2-3-9-19(17)24)28-22-18(23)14-27-30(21)22/h2-4,6-9,12-14,26H,5,10-11H2,1H3
InChIKeyXAVHKKVDXFUDDB-UHFFFAOYSA-N
XLogP5.07
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.86
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide
CID 21066368
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2,3-dichloro-N-methylbenzenesulfonamide
CID 21067765
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-fluoro-N-methylbenzenesulfonamide
CID 21067795
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide
CID 21067787
3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol
CID 21065805
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-5-fluoro-2-methylbenzenesulfonamide
CID 21068116
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide
CID 21067888
N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine
CID 21068400
N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine
CID 21068414
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]propane-1-sulfonamide
CID 21067986
1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-[(3-fluorophenyl)methyl]urea
CID 21065325
N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(4-phenoxyphenyl)methyl]propane-1,3-diamine
CID 21068421

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide (CID 21067842) is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide is CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide?
The InChIKey is XAVHKKVDXFUDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClFN5O2S/c1-29(33(31,32)16-7-4-6-15(25)12-16)11-5-10-26-21-13-20(17-8-2-3-9-19(17)24)28-22-18(23)14-27-30(21)22/h2-4,6-9,12-14,26H,5,10-11H2,1H3.
What are the key properties of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide?
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide has a molecular weight of 552.86 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 21067842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).