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

C22H17BrN6O2 — CID 142870946

IUPACN-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCCNc2cc(-c3ccccc3O)nc3c(Br)cnn23)c1
InChIInChI=1S/C22H17BrN6O2/c23-17-13-27-29-20(11-18(28-21(17)29)16-6-1-2-7-19(16)30)25-8-9-26-22(31)15-5-3-4-14(10-15)12-24/h1-7,10-11,13,25,30H,8-9H2,(H,26,31)
InChIKeyNMARBXFBDMAXLT-UHFFFAOYSA-N
MW477.32 g/mol
LogP3.58
Rot. Bonds6

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

N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide (PubChem CID 142870946) has the molecular formula C22H17BrN6O2 and a molecular weight of 477.32 g/mol. Its IUPAC name is N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide
PubChem CID142870946
Molecular FormulaC22H17BrN6O2
Molecular Weight477.32 g/mol
Exact Mass476.06
IUPAC NameN-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCCNc2cc(-c3ccccc3O)nc3c(Br)cnn23)c1
InChIInChI=1S/C22H17BrN6O2/c23-17-13-27-29-20(11-18(28-21(17)29)16-6-1-2-7-19(16)30)25-8-9-26-22(31)15-5-3-4-14(10-15)12-24/h1-7,10-11,13,25,30H,8-9H2,(H,26,31)
InChIKeyNMARBXFBDMAXLT-UHFFFAOYSA-N
XLogP3.58
TPSA115.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 53.58
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]thiophene-3-carboxamide
CID 142871456
N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide
CID 142870657
N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylacetamide
CID 143440963
N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-thiophen-2-ylacetamide
CID 142871044
N-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-phenoxypropanamide
CID 142870315
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide
CID 21068040
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylbenzamide
CID 21067439
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide
CID 21067510
methyl 9-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-oxononanoate
CID 142870749
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]thiophene-3-carboxamide
CID 21068144
N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1-phenylcyclopropane-1-carboxamide
CID 143089822
N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2-dimethylbenzamide
CID 142870279

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]-3-cyanobenzamide?
The IUPAC name of N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide (CID 142870946) is N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide.
What is the SMILES notation for N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide?
The canonical SMILES for N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide is N#Cc1cccc(C(=O)NCCNc2cc(-c3ccccc3O)nc3c(Br)cnn23)c1.
What is the InChIKey of N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide?
The InChIKey is NMARBXFBDMAXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN6O2/c23-17-13-27-29-20(11-18(28-21(17)29)16-6-1-2-7-19(16)30)25-8-9-26-22(31)15-5-3-4-14(10-15)12-24/h1-7,10-11,13,25,30H,8-9H2,(H,26,31).
What are the key properties of N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide?
N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide has a molecular weight of 477.32 g/mol, XLogP of 3.58, 6 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]-3-cyanobenzamide is sourced from PubChem (CID 142870946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).