N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide

C28H22BrClN4O — CID 71205302

IUPACN-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)ccn23)cc1)c1ccccc1
InChIInChI=1S/C28H22BrClN4O/c29-23-14-15-34-26(16-25(33-27(23)34)22-8-4-5-9-24(22)30)31-17-19-10-12-20(13-11-19)18-32-28(35)21-6-2-1-3-7-21/h1-16,31H,17-18H2,(H,32,35)
InChIKeyCOICDCASYIHOST-UHFFFAOYSA-N
MW545.87 g/mol
LogP6.96
Rot. Bonds7

About N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide

N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide (PubChem CID 71205302) has the molecular formula C28H22BrClN4O and a molecular weight of 545.87 g/mol. Its IUPAC name is N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide
PubChem CID71205302
Molecular FormulaC28H22BrClN4O
Molecular Weight545.87 g/mol
Exact Mass544.07
IUPAC NameN-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)ccn23)cc1)c1ccccc1
InChIInChI=1S/C28H22BrClN4O/c29-23-14-15-34-26(16-25(33-27(23)34)22-8-4-5-9-24(22)30)31-17-19-10-12-20(13-11-19)18-32-28(35)21-6-2-1-3-7-21/h1-16,31H,17-18H2,(H,32,35)
InChIKeyCOICDCASYIHOST-UHFFFAOYSA-N
XLogP6.96
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.87
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide 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-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide
CID 71205283
N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-3-methoxybenzamide
CID 71205246
N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-1H-indole-5-carboxamide
CID 71205253
trans-(1R,2R)-N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 71205256
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide
CID 21068313
CID 89055259
CID 89055259
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
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]cycloheptanecarboxamide
CID 21068337
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-phenylcyclopropane-1-carboxamide
CID 21068279
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]furan-2-carboxamide
CID 21067728

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide?
The IUPAC name of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide (CID 71205302) is N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide is O=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)ccn23)cc1)c1ccccc1.
What is the InChIKey of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide?
The InChIKey is COICDCASYIHOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrClN4O/c29-23-14-15-34-26(16-25(33-27(23)34)22-8-4-5-9-24(22)30)31-17-19-10-12-20(13-11-19)18-32-28(35)21-6-2-1-3-7-21/h1-16,31H,17-18H2,(H,32,35).
What are the key properties of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide?
N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide has a molecular weight of 545.87 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 71205302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).