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

C21H14BrFN6S — CID 21066982

IUPAC3-bromo-5-(2-fluorophenyl)-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESFc1ccccc1-c1cc(NCc2ccc(-c3csnn3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C21H14BrFN6S/c22-16-11-25-29-20(9-18(26-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)19-12-30-28-27-19/h1-9,11-12,24H,10H2
InChIKeyCSBRIIXXNYKWBC-UHFFFAOYSA-N
MW481.35 g/mol
LogP5.43
Rot. Bonds5

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

3-bromo-5-(2-fluorophenyl)-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066982) has the molecular formula C21H14BrFN6S and a molecular weight of 481.35 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-fluorophenyl)-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066982
Molecular FormulaC21H14BrFN6S
Molecular Weight481.35 g/mol
Exact Mass480.02
IUPAC Name3-bromo-5-(2-fluorophenyl)-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESFc1ccccc1-c1cc(NCc2ccc(-c3csnn3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C21H14BrFN6S/c22-16-11-25-29-20(9-18(26-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)19-12-30-28-27-19/h1-9,11-12,24H,10H2
InChIKeyCSBRIIXXNYKWBC-UHFFFAOYSA-N
XLogP5.43
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066982) is 3-bromo-5-(2-fluorophenyl)-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-fluorophenyl)-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-fluorophenyl)-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is Fc1ccccc1-c1cc(NCc2ccc(-c3csnn3)cc2)n2ncc(Br)c2n1.
What is the InChIKey of 3-bromo-5-(2-fluorophenyl)-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is CSBRIIXXNYKWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN6S/c22-16-11-25-29-20(9-18(26-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)19-12-30-28-27-19/h1-9,11-12,24H,10H2.
What are the key properties of 3-bromo-5-(2-fluorophenyl)-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-fluorophenyl)-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 481.35 g/mol, XLogP of 5.43, 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-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).