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

C34H26BrClN4O — CID 71205283

IUPACN-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide
SMILESO=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)ccn23)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C34H26BrClN4O/c35-29-18-19-40-32(20-31(39-33(29)40)28-12-6-7-13-30(28)36)37-21-23-14-16-24(17-15-23)22-38-34(41)27-11-5-4-10-26(27)25-8-2-1-3-9-25/h1-20,37H,21-22H2,(H,38,41)
InChIKeyQUHWYFMWHHIKJO-UHFFFAOYSA-N
MW621.97 g/mol
LogP8.63
Rot. Bonds8

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

N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide (PubChem CID 71205283) has the molecular formula C34H26BrClN4O and a molecular weight of 621.97 g/mol. Its IUPAC name is N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide
PubChem CID71205283
Molecular FormulaC34H26BrClN4O
Molecular Weight621.97 g/mol
Exact Mass620.10
IUPAC NameN-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide
SMILESO=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)ccn23)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C34H26BrClN4O/c35-29-18-19-40-32(20-31(39-33(29)40)28-12-6-7-13-30(28)36)37-21-23-14-16-24(17-15-23)22-38-34(41)27-11-5-4-10-26(27)25-8-2-1-3-9-25/h1-20,37H,21-22H2,(H,38,41)
InChIKeyQUHWYFMWHHIKJO-UHFFFAOYSA-N
XLogP8.63
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.97
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide
CID 71205302
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-[[[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
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
CID 89055259
CID 89055259
2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide
CID 70877169
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide
CID 21068313
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
CID 89055333
CID 89055333
CID 89055264
CID 89055264

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]-2-phenylbenzamide?
The IUPAC name of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide (CID 71205283) is N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide.
What is the SMILES notation for N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide?
The canonical SMILES for N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide is O=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)ccn23)cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide?
The InChIKey is QUHWYFMWHHIKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrClN4O/c35-29-18-19-40-32(20-31(39-33(29)40)28-12-6-7-13-30(28)36)37-21-23-14-16-24(17-15-23)22-38-34(41)27-11-5-4-10-26(27)25-8-2-1-3-9-25/h1-20,37H,21-22H2,(H,38,41).
What are the key properties of N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide?
N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylbenzamide has a molecular weight of 621.97 g/mol, XLogP of 8.63, 8 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]-2-phenylbenzamide is sourced from PubChem (CID 71205283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).