3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine

C22H27N9O — CID 71666623

IUPAC3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(CCC5CCNCC5)c4)nc32)cc1
InChIInChI=1S/C22H27N9O/c1-2-32-19-5-3-18(4-6-19)31-21-20(28-29-31)14-24-22(27-21)26-17-13-25-30(15-17)12-9-16-7-10-23-11-8-16/h3-6,13-16,23H,2,7-12H2,1H3,(H,24,26,27)
InChIKeyXBDWNHVEYPSDNV-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.94
Rot. Bonds8

About 3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine

3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 71666623) has the molecular formula C22H27N9O and a molecular weight of 433.52 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID71666623
Molecular FormulaC22H27N9O
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC Name3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(CCC5CCNCC5)c4)nc32)cc1
InChIInChI=1S/C22H27N9O/c1-2-32-19-5-3-18(4-6-19)31-21-20(28-29-31)14-24-22(27-21)26-17-13-25-30(15-17)12-9-16-7-10-23-11-8-16/h3-6,13-16,23H,2,7-12H2,1H3,(H,24,26,27)
InChIKeyXBDWNHVEYPSDNV-UHFFFAOYSA-N
XLogP2.94
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 71666623) is 3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is CCOc1ccc(-n2nnc3cnc(Nc4cnn(CCC5CCNCC5)c4)nc32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is XBDWNHVEYPSDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O/c1-2-32-19-5-3-18(4-6-19)31-21-20(28-29-31)14-24-22(27-21)26-17-13-25-30(15-17)12-9-16-7-10-23-11-8-16/h3-6,13-16,23H,2,7-12H2,1H3,(H,24,26,27).
What are the key properties of 3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 433.52 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 71666623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).