N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide

C30H27BrClN5O — CID 21067646

IUPACN-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)NCc2cccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)c2)c(C)c1
InChIInChI=1S/C30H27BrClN5O/c1-18-11-19(2)28(20(3)12-18)30(38)34-16-22-8-6-7-21(13-22)15-33-27-14-26(23-9-4-5-10-25(23)32)36-29-24(31)17-35-37(27)29/h4-14,17,33H,15-16H2,1-3H3,(H,34,38)
InChIKeyKRQQPCYDRZIHMD-UHFFFAOYSA-N
MW588.94 g/mol
LogP7.28
Rot. Bonds7

About N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide

N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide (PubChem CID 21067646) has the molecular formula C30H27BrClN5O and a molecular weight of 588.94 g/mol. Its IUPAC name is N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide.

Molecular Properties

Compound NameN-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide
PubChem CID21067646
Molecular FormulaC30H27BrClN5O
Molecular Weight588.94 g/mol
Exact Mass587.11
IUPAC NameN-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)NCc2cccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)c2)c(C)c1
InChIInChI=1S/C30H27BrClN5O/c1-18-11-19(2)28(20(3)12-18)30(38)34-16-22-8-6-7-21(13-22)15-33-27-14-26(23-9-4-5-10-25(23)32)36-29-24(31)17-35-37(27)29/h4-14,17,33H,15-16H2,1-3H3,(H,34,38)
InChIKeyKRQQPCYDRZIHMD-UHFFFAOYSA-N
XLogP7.28
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.94
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide 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-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]furan-2-carboxamide
CID 21067728
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide
CID 21067636
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
CID 21065800
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-methylbenzenesulfonamide
CID 21067658
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea
CID 21065852
(E)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide
CID 21067690
CID 70806434
CID 70806434
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide
CID 21068040
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide
CID 21067735
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 21068340
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzenesulfonamide
CID 21067720

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]methyl]-2,4,6-trimethylbenzamide?
The IUPAC name of N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide (CID 21067646) is N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide.
What is the SMILES notation for N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide?
The canonical SMILES for N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide is Cc1cc(C)c(C(=O)NCc2cccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)c2)c(C)c1.
What is the InChIKey of N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide?
The InChIKey is KRQQPCYDRZIHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrClN5O/c1-18-11-19(2)28(20(3)12-18)30(38)34-16-22-8-6-7-21(13-22)15-33-27-14-26(23-9-4-5-10-25(23)32)36-29-24(31)17-35-37(27)29/h4-14,17,33H,15-16H2,1-3H3,(H,34,38).
What are the key properties of N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide?
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide has a molecular weight of 588.94 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]methyl]-2,4,6-trimethylbenzamide is sourced from PubChem (CID 21067646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).