6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C17H18BrF2N7 — CID 155792431

IUPAC6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(N)c1Cc1ccc(Br)c(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C17H18BrF2N7/c1-10-12(14(21)27-16(24-10)22-9-23-27)8-11-2-3-13(18)15(25-11)26-6-4-17(19,20)5-7-26/h2-3,9H,4-8,21H2,1H3
InChIKeyDSADZJZXGLHFNE-UHFFFAOYSA-N
MW438.28 g/mol
LogP3.00
Rot. Bonds3

About 6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 155792431) has the molecular formula C17H18BrF2N7 and a molecular weight of 438.28 g/mol. Its IUPAC name is 6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID155792431
Molecular FormulaC17H18BrF2N7
Molecular Weight438.28 g/mol
Exact Mass437.08
IUPAC Name6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(N)c1Cc1ccc(Br)c(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C17H18BrF2N7/c1-10-12(14(21)27-16(24-10)22-9-23-27)8-11-2-3-13(18)15(25-11)26-6-4-17(19,20)5-7-26/h2-3,9H,4-8,21H2,1H3
InChIKeyDSADZJZXGLHFNE-UHFFFAOYSA-N
XLogP3.00
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 155792431) is 6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1nc2ncnn2c(N)c1Cc1ccc(Br)c(N2CCC(F)(F)CC2)n1.
What is the InChIKey of 6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is DSADZJZXGLHFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N7/c1-10-12(14(21)27-16(24-10)22-9-23-27)8-11-2-3-13(18)15(25-11)26-6-4-17(19,20)5-7-26/h2-3,9H,4-8,21H2,1H3.
What are the key properties of 6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 438.28 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 155792431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).