7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine

C13H14BrN7O — CID 89371709

IUPAC7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1c(C)ncc(Cn2nnc3c(Br)nc(N)nc32)c1C
InChIInChI=1S/C13H14BrN7O/c1-6-8(4-16-7(2)10(6)22-3)5-21-12-9(19-20-21)11(14)17-13(15)18-12/h4H,5H2,1-3H3,(H2,15,17,18)
InChIKeyQYSNRPMSRSMAFK-UHFFFAOYSA-N
MW364.21 g/mol
LogP1.63
Rot. Bonds3

About 7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine

7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 89371709) has the molecular formula C13H14BrN7O and a molecular weight of 364.21 g/mol. Its IUPAC name is 7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID89371709
Molecular FormulaC13H14BrN7O
Molecular Weight364.21 g/mol
Exact Mass363.04
IUPAC Name7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1c(C)ncc(Cn2nnc3c(Br)nc(N)nc32)c1C
InChIInChI=1S/C13H14BrN7O/c1-6-8(4-16-7(2)10(6)22-3)5-21-12-9(19-20-21)11(14)17-13(15)18-12/h4H,5H2,1-3H3,(H2,15,17,18)
InChIKeyQYSNRPMSRSMAFK-UHFFFAOYSA-N
XLogP1.63
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine (CID 89371709) is 7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine is COc1c(C)ncc(Cn2nnc3c(Br)nc(N)nc32)c1C.
What is the InChIKey of 7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is QYSNRPMSRSMAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN7O/c1-6-8(4-16-7(2)10(6)22-3)5-21-12-9(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-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 364.21 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 89371709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).