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

C33H31BrClN5O — CID 21068313

IUPACN-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide
SMILESO=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C33H31BrClN5O/c34-28-21-38-40-31(18-30(39-32(28)40)27-8-4-5-9-29(27)35)36-19-22-10-12-23(13-11-22)20-37-33(41)26-16-14-25(15-17-26)24-6-2-1-3-7-24/h4-5,8-18,21,24,36H,1-3,6-7,19-20H2,(H,37,41)
InChIKeyAAGMIQLMEPNMIM-UHFFFAOYSA-N
MW629.00 g/mol
LogP8.40
Rot. Bonds8

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

N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide (PubChem CID 21068313) has the molecular formula C33H31BrClN5O and a molecular weight of 629.00 g/mol. Its IUPAC name is N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide.

Molecular Properties

Compound NameN-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide
PubChem CID21068313
Molecular FormulaC33H31BrClN5O
Molecular Weight629.00 g/mol
Exact Mass627.14
IUPAC NameN-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide
SMILESO=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C33H31BrClN5O/c34-28-21-38-40-31(18-30(39-32(28)40)27-8-4-5-9-29(27)35)36-19-22-10-12-23(13-11-22)20-37-33(41)26-16-14-25(15-17-26)24-6-2-1-3-7-24/h4-5,8-18,21,24,36H,1-3,6-7,19-20H2,(H,37,41)
InChIKeyAAGMIQLMEPNMIM-UHFFFAOYSA-N
XLogP8.40
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.00
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cycloheptanecarboxamide
CID 21068337
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 21068340
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide
CID 21067621
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclopentylbenzamide
CID 21066325
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 21068279
CID 89055259
CID 89055259
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]furan-2-carboxamide
CID 21067728
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide
CID 21066324
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide
CID 21067636
N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide
CID 142870657
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-chlorobenzenesulfonamide
CID 21068263

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide?
The IUPAC name of N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide (CID 21068313) is N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide.
What is the SMILES notation for N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide?
The canonical SMILES for N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide is O=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide?
The InChIKey is AAGMIQLMEPNMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrClN5O/c34-28-21-38-40-31(18-30(39-32(28)40)27-8-4-5-9-29(27)35)36-19-22-10-12-23(13-11-22)20-37-33(41)26-16-14-25(15-17-26)24-6-2-1-3-7-24/h4-5,8-18,21,24,36H,1-3,6-7,19-20H2,(H,37,41).
What are the key properties of N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide?
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide has a molecular weight of 629.00 g/mol, XLogP of 8.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide is sourced from PubChem (CID 21068313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).