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

C21H21BrN6O — CID 21067027

IUPAC3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCc3ccc(-c4ncon4)cc3)cc(C3CCCCC3)nc12
InChIInChI=1S/C21H21BrN6O/c22-17-12-25-28-19(10-18(26-21(17)28)15-4-2-1-3-5-15)23-11-14-6-8-16(9-7-14)20-24-13-29-27-20/h6-10,12-13,15,23H,1-5,11H2
InChIKeySOZMDSFQKFICGW-UHFFFAOYSA-N
MW453.34 g/mol
LogP5.20
Rot. Bonds5

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

3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067027) has the molecular formula C21H21BrN6O and a molecular weight of 453.34 g/mol. Its IUPAC name is 3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21067027
Molecular FormulaC21H21BrN6O
Molecular Weight453.34 g/mol
Exact Mass452.10
IUPAC Name3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCc3ccc(-c4ncon4)cc3)cc(C3CCCCC3)nc12
InChIInChI=1S/C21H21BrN6O/c22-17-12-25-28-19(10-18(26-21(17)28)15-4-2-1-3-5-15)23-11-14-6-8-16(9-7-14)20-24-13-29-27-20/h6-10,12-13,15,23H,1-5,11H2
InChIKeySOZMDSFQKFICGW-UHFFFAOYSA-N
XLogP5.20
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 21067027) is 3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3ccc(-c4ncon4)cc3)cc(C3CCCCC3)nc12.
What is the InChIKey of 3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is SOZMDSFQKFICGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O/c22-17-12-25-28-19(10-18(26-21(17)28)15-4-2-1-3-5-15)23-11-14-6-8-16(9-7-14)20-24-13-29-27-20/h6-10,12-13,15,23H,1-5,11H2.
What are the key properties of 3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 453.34 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).