6-[[5-bromo-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C16H16BrF2N7 — CID 148667420

IUPAC6-[[5-bromo-6-(3,3-difluoropyrrolidin-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)C2)n1
InChIInChI=1S/C16H16BrF2N7/c1-9-11(13(20)26-15(23-9)21-8-22-26)6-10-2-3-12(17)14(24-10)25-5-4-16(18,19)7-25/h2-3,8H,4-7,20H2,1H3
InChIKeyNOZZKQOJXAULDD-UHFFFAOYSA-N
MW424.25 g/mol
LogP2.61
Rot. Bonds3

About 6-[[5-bromo-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

6-[[5-bromo-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 148667420) has the molecular formula C16H16BrF2N7 and a molecular weight of 424.25 g/mol. Its IUPAC name is 6-[[5-bromo-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-[[5-bromo-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID148667420
Molecular FormulaC16H16BrF2N7
Molecular Weight424.25 g/mol
Exact Mass423.06
IUPAC Name6-[[5-bromo-6-(3,3-difluoropyrrolidin-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)C2)n1
InChIInChI=1S/C16H16BrF2N7/c1-9-11(13(20)26-15(23-9)21-8-22-26)6-10-2-3-12(17)14(24-10)25-5-4-16(18,19)7-25/h2-3,8H,4-7,20H2,1H3
InChIKeyNOZZKQOJXAULDD-UHFFFAOYSA-N
XLogP2.61
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 52.61
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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 148667420) is 6-[[5-bromo-6-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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)C2)n1.
What is the InChIKey of 6-[[5-bromo-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is NOZZKQOJXAULDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N7/c1-9-11(13(20)26-15(23-9)21-8-22-26)6-10-2-3-12(17)14(24-10)25-5-4-16(18,19)7-25/h2-3,8H,4-7,20H2,1H3.
What are the key properties of 6-[[5-bromo-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
6-[[5-bromo-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 424.25 g/mol, XLogP of 2.61, 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-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 148667420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).