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

C27H22BrClN6O — CID 21065800

IUPAC1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)c2)c1
InChIInChI=1S/C27H22BrClN6O/c1-17-6-4-8-19(12-17)32-27(36)33-20-9-5-7-18(13-20)15-30-25-14-24(21-10-2-3-11-23(21)29)34-26-22(28)16-31-35(25)26/h2-14,16,30H,15H2,1H3,(H2,32,33,36)
InChIKeyUTKNPLISLMBEPW-UHFFFAOYSA-N
MW561.87 g/mol
LogP7.38
Rot. Bonds6

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

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 21065800) has the molecular formula C27H22BrClN6O and a molecular weight of 561.87 g/mol. Its IUPAC name is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
PubChem CID21065800
Molecular FormulaC27H22BrClN6O
Molecular Weight561.87 g/mol
Exact Mass560.07
IUPAC Name1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)c2)c1
InChIInChI=1S/C27H22BrClN6O/c1-17-6-4-8-19(12-17)32-27(36)33-20-9-5-7-18(13-20)15-30-25-14-24(21-10-2-3-11-23(21)29)34-26-22(28)16-31-35(25)26/h2-14,16,30H,15H2,1H3,(H2,32,33,36)
InChIKeyUTKNPLISLMBEPW-UHFFFAOYSA-N
XLogP7.38
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.87
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,4-difluorophenyl)urea
CID 21065390
CID 89055741
CID 89055741
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide
CID 21067621
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide
CID 21067591
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide
CID 21067646
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
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide
CID 21067609
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 89058070
N-[3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 71213586
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-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(4-fluorophenyl)urea
CID 21065551

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea (CID 21065800) is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2cccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)c2)c1.
What is the InChIKey of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is UTKNPLISLMBEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClN6O/c1-17-6-4-8-19(12-17)32-27(36)33-20-9-5-7-18(13-20)15-30-25-14-24(21-10-2-3-11-23(21)29)34-26-22(28)16-31-35(25)26/h2-14,16,30H,15H2,1H3,(H2,32,33,36).
What are the key properties of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea?
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 561.87 g/mol, XLogP of 7.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 21065800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).