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

C20H23N9O — CID 71667042

IUPAC3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCNCC5)c4)nc32)cc1
InChIInChI=1S/C20H23N9O/c1-2-30-17-5-3-16(4-6-17)29-19-18(26-27-29)12-22-20(25-19)24-14-11-23-28(13-14)15-7-9-21-10-8-15/h3-6,11-13,15,21H,2,7-10H2,1H3,(H,22,24,25)
InChIKeyWWMAADJUTSNQJY-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.47
Rot. Bonds6

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

3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 71667042) has the molecular formula C20H23N9O and a molecular weight of 405.47 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
PubChem CID71667042
Molecular FormulaC20H23N9O
Molecular Weight405.47 g/mol
Exact Mass405.20
IUPAC Name3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCNCC5)c4)nc32)cc1
InChIInChI=1S/C20H23N9O/c1-2-30-17-5-3-16(4-6-17)29-19-18(26-27-29)12-22-20(25-19)24-14-11-23-28(13-14)15-7-9-21-10-8-15/h3-6,11-13,15,21H,2,7-10H2,1H3,(H,22,24,25)
InChIKeyWWMAADJUTSNQJY-UHFFFAOYSA-N
XLogP2.47
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 71668072
N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride
CID 90389866
5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol
CID 123417343
3-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667332
3-(4-ethoxyphenyl)-5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
CID 152943522
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389604
N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine
CID 86297142
3-(4-methoxyphenyl)-N-[(3R)-pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine;hydrochloride
CID 90390001
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389644
4-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
CID 134421040
3-(4-ethoxyphenyl)-N-[2-(2H-pyrrol-4-yl)ethyl]triazolo[4,5-d]pyrimidin-5-amine
CID 159487678
N-cyclopentyl-3-[4-(2-ethoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-amine
CID 129094398

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine (CID 71667042) is 3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine is CCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCNCC5)c4)nc32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is WWMAADJUTSNQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O/c1-2-30-17-5-3-16(4-6-17)29-19-18(26-27-29)12-22-20(25-19)24-14-11-23-28(13-14)15-7-9-21-10-8-15/h3-6,11-13,15,21H,2,7-10H2,1H3,(H,22,24,25).
What are the key properties of 3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine?
3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 405.47 g/mol, XLogP of 2.47, 6 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-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 71667042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).