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

C32H23BrClN5O2 — CID 21067609

IUPACN-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide
SMILESO=C(Nc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H23BrClN5O2/c33-27-20-36-39-30(18-29(38-31(27)39)26-11-4-5-12-28(26)34)35-19-21-7-6-8-23(17-21)37-32(40)22-13-15-25(16-14-22)41-24-9-2-1-3-10-24/h1-18,20,35H,19H2,(H,37,40)
InChIKeyVYMPGPKYZVZAOT-UHFFFAOYSA-N
MW624.93 g/mol
LogP8.47
Rot. Bonds8

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

N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide (PubChem CID 21067609) has the molecular formula C32H23BrClN5O2 and a molecular weight of 624.93 g/mol. Its IUPAC name is N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide
PubChem CID21067609
Molecular FormulaC32H23BrClN5O2
Molecular Weight624.93 g/mol
Exact Mass623.07
IUPAC NameN-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide
SMILESO=C(Nc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H23BrClN5O2/c33-27-20-36-39-30(18-29(38-31(27)39)26-11-4-5-12-28(26)34)35-19-21-7-6-8-23(17-21)37-32(40)22-13-15-25(16-14-22)41-24-9-2-1-3-10-24/h1-18,20,35H,19H2,(H,37,40)
InChIKeyVYMPGPKYZVZAOT-UHFFFAOYSA-N
XLogP8.47
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.93
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide
CID 21067591
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenoxybenzamide
CID 21067495
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide
CID 142870937
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
CID 21065800
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
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide
CID 21067636
3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide
CID 149421310
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide
CID 142871357
3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 89058070
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-phenylpropanamide
CID 21068200
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide
CID 21068149

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide?
The IUPAC name of N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide (CID 21067609) is N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide.
What is the SMILES notation for N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide?
The canonical SMILES for N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide is O=C(Nc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide?
The InChIKey is VYMPGPKYZVZAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrClN5O2/c33-27-20-36-39-30(18-29(38-31(27)39)26-11-4-5-12-28(26)34)35-19-21-7-6-8-23(17-21)37-32(40)22-13-15-25(16-14-22)41-24-9-2-1-3-10-24/h1-18,20,35H,19H2,(H,37,40).
What are the key properties of N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide?
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide has a molecular weight of 624.93 g/mol, XLogP of 8.47, 8 rotatable bonds, 2 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]methyl]phenyl]-4-phenoxybenzamide is sourced from PubChem (CID 21067609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).