4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide

C24H21BrFN5O — CID 21066324

IUPAC4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide
SMILESO=C(NC1CCC1)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C24H21BrFN5O/c25-19-14-28-31-22(12-21(30-23(19)31)18-6-1-2-7-20(18)26)27-13-15-8-10-16(11-9-15)24(32)29-17-4-3-5-17/h1-2,6-12,14,17,27H,3-5,13H2,(H,29,32)
InChIKeyMRACGSLMUUWBQG-UHFFFAOYSA-N
MW494.37 g/mol
LogP5.19
Rot. Bonds6

About 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide

4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide (PubChem CID 21066324) has the molecular formula C24H21BrFN5O and a molecular weight of 494.37 g/mol. Its IUPAC name is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide.

Molecular Properties

Compound Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide
PubChem CID21066324
Molecular FormulaC24H21BrFN5O
Molecular Weight494.37 g/mol
Exact Mass493.09
IUPAC Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide
SMILESO=C(NC1CCC1)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C24H21BrFN5O/c25-19-14-28-31-22(12-21(30-23(19)31)18-6-1-2-7-20(18)26)27-13-15-8-10-16(11-9-15)24(32)29-17-4-3-5-17/h1-2,6-12,14,17,27H,3-5,13H2,(H,29,32)
InChIKeyMRACGSLMUUWBQG-UHFFFAOYSA-N
XLogP5.19
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclopentylbenzamide
CID 21066325
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide
CID 21068313
[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile
CID 143090058
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
3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane
CID 143440699
5-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1,3-dihydroindol-2-one
CID 21066405
2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871354
3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066966
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]acetamide
CID 21068332
3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066975

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide?
The IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide (CID 21066324) is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide.
What is the SMILES notation for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide?
The canonical SMILES for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide is O=C(NC1CCC1)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide?
The InChIKey is MRACGSLMUUWBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN5O/c25-19-14-28-31-22(12-21(30-23(19)31)18-6-1-2-7-20(18)26)27-13-15-8-10-16(11-9-15)24(32)29-17-4-3-5-17/h1-2,6-12,14,17,27H,3-5,13H2,(H,29,32).
What are the key properties of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide?
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide has a molecular weight of 494.37 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide is sourced from PubChem (CID 21066324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).