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

C28H22BrF2N5O2S — CID 142870845

IUPACN-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CNc2cc(-c3ccccc3C3CC3)nc3c(Br)cnn23)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H22BrF2N5O2S/c29-23-16-33-36-27(14-26(34-28(23)36)22-7-2-1-6-21(22)18-8-9-18)32-15-17-4-3-5-19(12-17)35-39(37,38)20-10-11-24(30)25(31)13-20/h1-7,10-14,16,18,32,35H,8-9,15H2
InChIKeyPDSWMMBQORTHMH-UHFFFAOYSA-N
MW610.48 g/mol
LogP6.73
Rot. Bonds8

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

N-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide (PubChem CID 142870845) has the molecular formula C28H22BrF2N5O2S and a molecular weight of 610.48 g/mol. Its IUPAC name is N-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide
PubChem CID142870845
Molecular FormulaC28H22BrF2N5O2S
Molecular Weight610.48 g/mol
Exact Mass609.06
IUPAC NameN-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CNc2cc(-c3ccccc3C3CC3)nc3c(Br)cnn23)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H22BrF2N5O2S/c29-23-16-33-36-27(14-26(34-28(23)36)22-7-2-1-6-21(22)18-8-9-18)32-15-17-4-3-5-19(12-17)35-39(37,38)20-10-11-24(30)25(31)13-20/h1-7,10-14,16,18,32,35H,8-9,15H2
InChIKeyPDSWMMBQORTHMH-UHFFFAOYSA-N
XLogP6.73
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.48
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide with MolForge

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Related Compounds

4-({5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645566
4-[6-(3-Fluoro-benzylamino)-imidazo[1,2-b]pyridazin-3-yl]-benzenesulfonamide
CID 24937716
N-benzyl-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 44444384
N-[2,4-difluoro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)phenyl]pyridine-3-sulfonamide
CID 122179525
2,5-difluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7161216
4-[[2-Amino-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide
CID 162394808
4-[2-[[1-(3-Methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 4343614
N-[3-(2-Amino[1,2,4]triazolo[1,5-c]pyrimidin-5yl) phenyl]-4-methylbenzenesulfonamide
CID 13590355
US9718825, Example 205
CID 136213212
4-[2-[(2-Phenylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]benzenesulfonamide
CID 49790231
4-[2-[[2-[3-(Trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide
CID 49790534
4-[2-[[2-[4-(2-Methylpropyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide
CID 49792839

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide (CID 142870845) is N-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide is O=S(=O)(Nc1cccc(CNc2cc(-c3ccccc3C3CC3)nc3c(Br)cnn23)c1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is PDSWMMBQORTHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrF2N5O2S/c29-23-16-33-36-27(14-26(34-28(23)36)22-7-2-1-6-21(22)18-8-9-18)32-15-17-4-3-5-19(12-17)35-39(37,38)20-10-11-24(30)25(31)13-20/h1-7,10-14,16,18,32,35H,8-9,15H2.
What are the key properties of N-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide?
N-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 610.48 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[3-bromo-5-(2-cyclopropylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 142870845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).