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

C19H22N8O2 — CID 71668072

IUPAC3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(CCCOC)c4)nc32)cc1
InChIInChI=1S/C19H22N8O2/c1-3-29-16-7-5-15(6-8-16)27-18-17(24-25-27)12-20-19(23-18)22-14-11-21-26(13-14)9-4-10-28-2/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,20,22,23)
InChIKeyOIULFNABNONBAY-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.59
Rot. Bonds9

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

3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 71668072) has the molecular formula C19H22N8O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID71668072
Molecular FormulaC19H22N8O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(CCCOC)c4)nc32)cc1
InChIInChI=1S/C19H22N8O2/c1-3-29-16-7-5-15(6-8-16)27-18-17(24-25-27)12-20-19(23-18)22-14-11-21-26(13-14)9-4-10-28-2/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,20,22,23)
InChIKeyOIULFNABNONBAY-UHFFFAOYSA-N
XLogP2.59
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667042
3-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid;3-[4-[5-[[1-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]propanoic acid
CID 159916208
4-[4-[5-[[1-(3-aminopropyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid
CID 161254646
tert-butyl N-[3-(4-aminopyrazol-1-yl)propyl]carbamate;4-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenoxy]butanoic acid;4-[4-[5-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]phenoxy]butanoic acid
CID 160878639
3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
CID 161476016
[(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol
CID 129108990
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389604
tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate
CID 90389992
3-[4-(2-methoxyethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazolo[4,5-d]pyrimidin-5-amine
CID 90390367
trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
CID 90389679

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 71668072) is 3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is CCOc1ccc(-n2nnc3cnc(Nc4cnn(CCCOC)c4)nc32)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is OIULFNABNONBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2/c1-3-29-16-7-5-15(6-8-16)27-18-17(24-25-27)12-20-19(23-18)22-14-11-21-26(13-14)9-4-10-28-2/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,20,22,23).
What are the key properties of 3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
3-(4-ethoxyphenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 394.44 g/mol, XLogP of 2.59, 9 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-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 71668072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).