3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane

C24H24BrFN6O — CID 143440699

IUPAC3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane
SMILESC.CC.Fc1ccccc1-c1cc(NCc2ccc(-c3ncon3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C21H14BrFN6O.C2H6.CH4/c22-16-11-26-29-19(9-18(27-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)20-25-12-30-28-20;1-2;/h1-9,11-12,24H,10H2;1-2H3;1H4
InChIKeyDFXTWXBTYXDQJI-UHFFFAOYSA-N
MW511.40 g/mol
LogP6.62
Rot. Bonds5

About 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane

3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane (PubChem CID 143440699) has the molecular formula C24H24BrFN6O and a molecular weight of 511.40 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane.

Molecular Properties

Compound Name3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane
PubChem CID143440699
Molecular FormulaC24H24BrFN6O
Molecular Weight511.40 g/mol
Exact Mass510.12
IUPAC Name3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane
SMILESC.CC.Fc1ccccc1-c1cc(NCc2ccc(-c3ncon3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C21H14BrFN6O.C2H6.CH4/c22-16-11-26-29-19(9-18(27-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)20-25-12-30-28-20;1-2;/h1-9,11-12,24H,10H2;1-2H3;1H4
InChIKeyDFXTWXBTYXDQJI-UHFFFAOYSA-N
XLogP6.62
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.40
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067027
[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile
CID 143090058
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclopentylbenzamide
CID 21066325
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclobutylbenzamide
CID 21066324
3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066966
N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane
CID 142871130
3-bromo-5-(2-fluorophenyl)-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066975
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
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,6-difluorobenzenesulfonamide
CID 21068160
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3,5-difluorobenzenesulfonamide
CID 21068292

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane?
The IUPAC name of 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) is 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane.
What is the SMILES notation for 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane?
The canonical SMILES for 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane is C.CC.Fc1ccccc1-c1cc(NCc2ccc(-c3ncon3)cc2)n2ncc(Br)c2n1.
What is the InChIKey of 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane?
The InChIKey is DFXTWXBTYXDQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN6O.C2H6.CH4/c22-16-11-26-29-19(9-18(27-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)20-25-12-30-28-20;1-2;/h1-9,11-12,24H,10H2;1-2H3;1H4.
What are the key properties of 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane?
3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane has a molecular weight of 511.40 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane;methane is sourced from PubChem (CID 143440699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).