N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide

C24H18BrN5O2S — CID 142871357

IUPACN-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1cccc(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)c1)c1ccsc1
InChIInChI=1S/C24H18BrN5O2S/c25-19-13-27-30-22(11-20(29-23(19)30)18-6-1-2-7-21(18)31)26-12-15-4-3-5-17(10-15)28-24(32)16-8-9-33-14-16/h1-11,13-14,26,31H,12H2,(H,28,32)
InChIKeyVSZKOXOQXPXTSN-UHFFFAOYSA-N
MW520.41 g/mol
LogP5.79
Rot. Bonds6

About N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide

N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide (PubChem CID 142871357) has the molecular formula C24H18BrN5O2S and a molecular weight of 520.41 g/mol. Its IUPAC name is N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide
PubChem CID142871357
Molecular FormulaC24H18BrN5O2S
Molecular Weight520.41 g/mol
Exact Mass519.04
IUPAC NameN-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1cccc(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)c1)c1ccsc1
InChIInChI=1S/C24H18BrN5O2S/c25-19-13-27-30-22(11-20(29-23(19)30)18-6-1-2-7-21(18)31)26-12-15-4-3-5-17(10-15)28-24(32)16-8-9-33-14-16/h1-11,13-14,26,31H,12H2,(H,28,32)
InChIKeyVSZKOXOQXPXTSN-UHFFFAOYSA-N
XLogP5.79
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.41
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide
CID 142870937
3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide
CID 149421310
N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide
CID 142870657
(2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 143090397
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide
CID 21067609
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide
CID 21067591
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]thiophene-3-carboxamide
CID 21068144
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
CID 21065800
CID 136620094
CID 136620094
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,4-difluorophenyl)urea
CID 21065390
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide
CID 21067621

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide (CID 142871357) is N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide is O=C(Nc1cccc(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)c1)c1ccsc1.
What is the InChIKey of N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide?
The InChIKey is VSZKOXOQXPXTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN5O2S/c25-19-13-27-30-22(11-20(29-23(19)30)18-6-1-2-7-21(18)31)26-12-15-4-3-5-17(10-15)28-24(32)16-8-9-33-14-16/h1-11,13-14,26,31H,12H2,(H,28,32).
What are the key properties of N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide?
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide has a molecular weight of 520.41 g/mol, XLogP of 5.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 142871357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).