3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine

C20H22N8O2 — CID 71667329

IUPAC3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)cc1
InChIInChI=1S/C20H22N8O2/c1-2-30-17-5-3-16(4-6-17)28-19-18(25-26-28)12-21-20(24-19)23-14-11-22-27(13-14)15-7-9-29-10-8-15/h3-6,11-13,15H,2,7-10H2,1H3,(H,21,23,24)
InChIKeyUWRLIEALNQTQOC-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.90
Rot. Bonds6

About 3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine

3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 71667329) has the molecular formula C20H22N8O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID71667329
Molecular FormulaC20H22N8O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)cc1
InChIInChI=1S/C20H22N8O2/c1-2-30-17-5-3-16(4-6-17)28-19-18(25-26-28)12-21-20(24-19)23-14-11-22-27(13-14)15-7-9-29-10-8-15/h3-6,11-13,15H,2,7-10H2,1H3,(H,21,23,24)
InChIKeyUWRLIEALNQTQOC-UHFFFAOYSA-N
XLogP2.90
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 71667329) is 3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is CCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is UWRLIEALNQTQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2/c1-2-30-17-5-3-16(4-6-17)28-19-18(25-26-28)12-21-20(24-19)23-14-11-22-27(13-14)15-7-9-29-10-8-15/h3-6,11-13,15H,2,7-10H2,1H3,(H,21,23,24).
What are the key properties of 3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 406.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 71667329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).