7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine

C13H14BrN7O3 — CID 89371713

IUPAC7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1cnc(Cn2nnc3c(Br)nc(N)nc32)c(OC)c1OC
InChIInChI=1S/C13H14BrN7O3/c1-22-7-4-16-6(9(23-2)10(7)24-3)5-21-12-8(19-20-21)11(14)17-13(15)18-12/h4H,5H2,1-3H3,(H2,15,17,18)
InChIKeyKAZPYBSTJGJGAO-UHFFFAOYSA-N
MW396.21 g/mol
LogP1.04
Rot. Bonds5

About 7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine

7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 89371713) has the molecular formula C13H14BrN7O3 and a molecular weight of 396.21 g/mol. Its IUPAC name is 7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID89371713
Molecular FormulaC13H14BrN7O3
Molecular Weight396.21 g/mol
Exact Mass395.03
IUPAC Name7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1cnc(Cn2nnc3c(Br)nc(N)nc32)c(OC)c1OC
InChIInChI=1S/C13H14BrN7O3/c1-22-7-4-16-6(9(23-2)10(7)24-3)5-21-12-8(19-20-21)11(14)17-13(15)18-12/h4H,5H2,1-3H3,(H2,15,17,18)
InChIKeyKAZPYBSTJGJGAO-UHFFFAOYSA-N
XLogP1.04
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine (CID 89371713) is 7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine is COc1cnc(Cn2nnc3c(Br)nc(N)nc32)c(OC)c1OC.
What is the InChIKey of 7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is KAZPYBSTJGJGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN7O3/c1-22-7-4-16-6(9(23-2)10(7)24-3)5-21-12-8(19-20-21)11(14)17-13(15)18-12/h4H,5H2,1-3H3,(H2,15,17,18).
What are the key properties of 7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 396.21 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(3,4,5-trimethoxy-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 89371713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).