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

C29H26BrClN6O — CID 21065852

IUPAC1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1
InChIInChI=1S/C29H26BrClN6O/c1-18-6-5-7-19(2)27(18)36-29(38)33-16-21-12-10-20(11-13-21)15-32-26-14-25(22-8-3-4-9-24(22)31)35-28-23(30)17-34-37(26)28/h3-14,17,32H,15-16H2,1-2H3,(H2,33,36,38)
InChIKeyKNGICEIYXWAIJC-UHFFFAOYSA-N
MW589.93 g/mol
LogP7.36
Rot. Bonds7

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

1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea (PubChem CID 21065852) has the molecular formula C29H26BrClN6O and a molecular weight of 589.93 g/mol. Its IUPAC name is 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea
PubChem CID21065852
Molecular FormulaC29H26BrClN6O
Molecular Weight589.93 g/mol
Exact Mass588.10
IUPAC Name1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1
InChIInChI=1S/C29H26BrClN6O/c1-18-6-5-7-19(2)27(18)36-29(38)33-16-21-12-10-20(11-13-21)15-32-26-14-25(22-8-3-4-9-24(22)31)35-28-23(30)17-34-37(26)28/h3-14,17,32H,15-16H2,1-2H3,(H2,33,36,38)
InChIKeyKNGICEIYXWAIJC-UHFFFAOYSA-N
XLogP7.36
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.93
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea with MolForge

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Related Compounds

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-(4-fluorophenyl)urea
CID 21065551
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
CID 21065800
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]-2,4,6-trimethylbenzamide
CID 21067646
N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane
CID 142871130
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cycloheptanecarboxamide
CID 21068337
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-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide
CID 21068149
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-phenylpropanamide
CID 21068200
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]-2-methyl-3-phenylpropanamide
CID 21068167

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 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) is 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1.
What is the InChIKey of 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea?
The InChIKey is KNGICEIYXWAIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrClN6O/c1-18-6-5-7-19(2)27(18)36-29(38)33-16-21-12-10-20(11-13-21)15-32-26-14-25(22-8-3-4-9-24(22)31)35-28-23(30)17-34-37(26)28/h3-14,17,32H,15-16H2,1-2H3,(H2,33,36,38).
What are the key properties of 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea?
1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea has a molecular weight of 589.93 g/mol, XLogP of 7.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 21065852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).