7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine

C15H16ClN7O2 — CID 87122400

IUPAC7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(Cl)c2nnn(Cc3cccc(COC4CCOC4)n3)c2n1
InChIInChI=1S/C15H16ClN7O2/c16-13-12-14(20-15(17)19-13)23(22-21-12)6-9-2-1-3-10(18-9)7-25-11-4-5-24-8-11/h1-3,11H,4-8H2,(H2,17,19,20)
InChIKeyWDEHMCKFQQVGLL-UHFFFAOYSA-N
MW361.79 g/mol
LogP1.21
Rot. Bonds5

About 7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine

7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 87122400) has the molecular formula C15H16ClN7O2 and a molecular weight of 361.79 g/mol. Its IUPAC name is 7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID87122400
Molecular FormulaC15H16ClN7O2
Molecular Weight361.79 g/mol
Exact Mass361.11
IUPAC Name7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(Cl)c2nnn(Cc3cccc(COC4CCOC4)n3)c2n1
InChIInChI=1S/C15H16ClN7O2/c16-13-12-14(20-15(17)19-13)23(22-21-12)6-9-2-1-3-10(18-9)7-25-11-4-5-24-8-11/h1-3,11H,4-8H2,(H2,17,19,20)
InChIKeyWDEHMCKFQQVGLL-UHFFFAOYSA-N
XLogP1.21
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine (CID 87122400) is 7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine is Nc1nc(Cl)c2nnn(Cc3cccc(COC4CCOC4)n3)c2n1.
What is the InChIKey of 7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is WDEHMCKFQQVGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN7O2/c16-13-12-14(20-15(17)19-13)23(22-21-12)6-9-2-1-3-10(18-9)7-25-11-4-5-24-8-11/h1-3,11H,4-8H2,(H2,17,19,20).
What are the key properties of 7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine?
7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 361.79 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 87122400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).