N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide

C17H18BrN5O2S — CID 143440963

IUPACN-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12
InChIInChI=1S/C17H18BrN5O2S/c1-26-10-16(25)20-7-6-19-15-8-13(11-4-2-3-5-14(11)24)22-17-12(18)9-21-23(15)17/h2-5,8-9,19,24H,6-7,10H2,1H3,(H,20,25)
InChIKeySXRXJPSELVDTRW-UHFFFAOYSA-N
MW436.34 g/mol
LogP2.76
Rot. Bonds7

About N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide

N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide (PubChem CID 143440963) has the molecular formula C17H18BrN5O2S and a molecular weight of 436.34 g/mol. Its IUPAC name is N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide
PubChem CID143440963
Molecular FormulaC17H18BrN5O2S
Molecular Weight436.34 g/mol
Exact Mass435.04
IUPAC NameN-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12
InChIInChI=1S/C17H18BrN5O2S/c1-26-10-16(25)20-7-6-19-15-8-13(11-4-2-3-5-14(11)24)22-17-12(18)9-21-23(15)17/h2-5,8-9,19,24H,6-7,10H2,1H3,(H,20,25)
InChIKeySXRXJPSELVDTRW-UHFFFAOYSA-N
XLogP2.76
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-thiophen-2-ylacetamide
CID 142871044
N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-3-carboxamide
CID 142871456
N-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-phenoxypropanamide
CID 142870315
N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide
CID 142870946
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylbenzamide
CID 21067439
methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate
CID 142870749
N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2-dimethylbenzamide
CID 142870279
N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylpyridine-2-carboxamide
CID 142871149
4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol
CID 142871464
N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1-phenylcyclopropane-1-carboxamide
CID 143089822
2-[3-bromo-7-[3-[cyclopentyl(methyl)amino]propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142870766
1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(1-phenylethyl)urea
CID 21065760

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide (CID 143440963) is N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide is CSCC(=O)NCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12.
What is the InChIKey of N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide?
The InChIKey is SXRXJPSELVDTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2S/c1-26-10-16(25)20-7-6-19-15-8-13(11-4-2-3-5-14(11)24)22-17-12(18)9-21-23(15)17/h2-5,8-9,19,24H,6-7,10H2,1H3,(H,20,25).
What are the key properties of N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide?
N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide has a molecular weight of 436.34 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 143440963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).