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

C24H23BrClN5OS — CID 21067938

IUPACN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-2-phenylsulfanylacetamide
SMILESCN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C(=O)CSc1ccccc1
InChIInChI=1S/C24H23BrClN5OS/c1-30(23(32)16-33-17-8-3-2-4-9-17)13-7-12-27-22-14-21(18-10-5-6-11-20(18)26)29-24-19(25)15-28-31(22)24/h2-6,8-11,14-15,27H,7,12-13,16H2,1H3
InChIKeyRWXXHZXVXKDBFO-UHFFFAOYSA-N
MW544.91 g/mol
LogP5.86
Rot. Bonds9

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

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-2-phenylsulfanylacetamide (PubChem CID 21067938) has the molecular formula C24H23BrClN5OS and a molecular weight of 544.91 g/mol. Its IUPAC name is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-2-phenylsulfanylacetamide
PubChem CID21067938
Molecular FormulaC24H23BrClN5OS
Molecular Weight544.91 g/mol
Exact Mass543.05
IUPAC NameN-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-2-phenylsulfanylacetamide
SMILESCN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C(=O)CSc1ccccc1
InChIInChI=1S/C24H23BrClN5OS/c1-30(23(32)16-33-17-8-3-2-4-9-17)13-7-12-27-22-14-21(18-10-5-6-11-20(18)26)29-24-19(25)15-28-31(22)24/h2-6,8-11,14-15,27H,7,12-13,16H2,1H3
InChIKeyRWXXHZXVXKDBFO-UHFFFAOYSA-N
XLogP5.86
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 55.86
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

tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate
CID 21068496
4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide
CID 21066354
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide
CID 21067920
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-2-chloro-N-methylbenzenesulfonamide
CID 21067787
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]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 21067912
N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine
CID 21068400
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-fluoro-N-methylbenzenesulfonamide
CID 21067795
3-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]phenol
CID 21065805
methyl 4-[[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzoate
CID 21067308
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]-N-methyl-2-phenylsulfanylacetamide?
The IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-2-phenylsulfanylacetamide (CID 21067938) is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-2-phenylsulfanylacetamide?
The canonical SMILES for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-2-phenylsulfanylacetamide is CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C(=O)CSc1ccccc1.
What is the InChIKey of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-2-phenylsulfanylacetamide?
The InChIKey is RWXXHZXVXKDBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN5OS/c1-30(23(32)16-33-17-8-3-2-4-9-17)13-7-12-27-22-14-21(18-10-5-6-11-20(18)26)29-24-19(25)15-28-31(22)24/h2-6,8-11,14-15,27H,7,12-13,16H2,1H3.
What are the key properties of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-2-phenylsulfanylacetamide?
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-2-phenylsulfanylacetamide has a molecular weight of 544.91 g/mol, XLogP of 5.86, 9 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]-N-methyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 21067938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).