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

C27H22BrF2N5O2S — CID 143441767

IUPACN-[[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide
SMILESCc1ccccc1-c1cc(NCc2ccc(CNS(=O)(=O)c3cc(F)cc(F)c3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C27H22BrF2N5O2S/c1-17-4-2-3-5-23(17)25-13-26(35-27(34-25)24(28)16-32-35)31-14-18-6-8-19(9-7-18)15-33-38(36,37)22-11-20(29)10-21(30)12-22/h2-13,16,31,33H,14-15H2,1H3
InChIKeyAVBQHQPCOYVIQW-UHFFFAOYSA-N
MW598.47 g/mol
LogP5.84
Rot. Bonds8

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

N-[[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide (PubChem CID 143441767) has the molecular formula C27H22BrF2N5O2S and a molecular weight of 598.47 g/mol. Its IUPAC name is N-[[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide
PubChem CID143441767
Molecular FormulaC27H22BrF2N5O2S
Molecular Weight598.47 g/mol
Exact Mass597.06
IUPAC NameN-[[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide
SMILESCc1ccccc1-c1cc(NCc2ccc(CNS(=O)(=O)c3cc(F)cc(F)c3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C27H22BrF2N5O2S/c1-17-4-2-3-5-23(17)25-13-26(35-27(34-25)24(28)16-32-35)31-14-18-6-8-19(9-7-18)15-33-38(36,37)22-11-20(29)10-21(30)12-22/h2-13,16,31,33H,14-15H2,1H3
InChIKeyAVBQHQPCOYVIQW-UHFFFAOYSA-N
XLogP5.84
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.47
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[5-(trans-4-Aminocyclohexylamino)-3-isopropylpyrazolo[1,5-A]pyrimidin-7-ylamino]-N,N-dimethylbenzenesulfonamide
CID 5287990
4-({5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 11386640
4-({5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645566
4-[(5-{[4-(ethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645568
4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645569
4-({5-[(3-aminocyclohexyl)amino]-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645571
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
7-(2-Methylsulfonyl-1-phenylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 66964172
3-bromo-5-(2-fluorophenyl)-N-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 44444382
3-bromo-5-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 137655075
4-[5-(Pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 155548639

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide?
The IUPAC name of N-[[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide (CID 143441767) is N-[[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide is Cc1ccccc1-c1cc(NCc2ccc(CNS(=O)(=O)c3cc(F)cc(F)c3)cc2)n2ncc(Br)c2n1.
What is the InChIKey of N-[[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide?
The InChIKey is AVBQHQPCOYVIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrF2N5O2S/c1-17-4-2-3-5-23(17)25-13-26(35-27(34-25)24(28)16-32-35)31-14-18-6-8-19(9-7-18)15-33-38(36,37)22-11-20(29)10-21(30)12-22/h2-13,16,31,33H,14-15H2,1H3.
What are the key properties of N-[[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide?
N-[[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide has a molecular weight of 598.47 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide is sourced from PubChem (CID 143441767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).