5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol

C20H24N8O2 — CID 123417343

IUPAC5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(CCCCCO)c4)nc32)cc1
InChIInChI=1S/C20H24N8O2/c1-2-30-17-8-6-16(7-9-17)28-19-18(25-26-28)13-21-20(24-19)23-15-12-22-27(14-15)10-4-3-5-11-29/h6-9,12-14,29H,2-5,10-11H2,1H3,(H,21,23,24)
InChIKeyRBVUIOHJYKBMOT-UHFFFAOYSA-N
MW408.47 g/mol
LogP2.71
Rot. Bonds10

About 5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol

5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol (PubChem CID 123417343) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol
PubChem CID123417343
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Name5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(CCCCCO)c4)nc32)cc1
InChIInChI=1S/C20H24N8O2/c1-2-30-17-8-6-16(7-9-17)28-19-18(25-26-28)13-21-20(24-19)23-15-12-22-27(14-15)10-4-3-5-11-29/h6-9,12-14,29H,2-5,10-11H2,1H3,(H,21,23,24)
InChIKeyRBVUIOHJYKBMOT-UHFFFAOYSA-N
XLogP2.71
TPSA115.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol with MolForge

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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
3-(4-methoxyphenyl)-N-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667332
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
3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667042
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
tert-butyl 4-[3-[4-[[9-(4-ethoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]propyl]piperidine-1-carboxylate
CID 90389992
3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 123399408
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389604
3-(4-ethoxyphenyl)-5-[[1-(3-methylbutyl)pyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
CID 161476016
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389644
2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol
CID 11588006

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol?
The IUPAC name of 5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol (CID 123417343) is 5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol.
What is the SMILES notation for 5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol?
The canonical SMILES for 5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol is CCOc1ccc(-n2nnc3cnc(Nc4cnn(CCCCCO)c4)nc32)cc1.
What is the InChIKey of 5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol?
The InChIKey is RBVUIOHJYKBMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-2-30-17-8-6-16(7-9-17)28-19-18(25-26-28)13-21-20(24-19)23-15-12-22-27(14-15)10-4-3-5-11-29/h6-9,12-14,29H,2-5,10-11H2,1H3,(H,21,23,24).
What are the key properties of 5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol?
5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol has a molecular weight of 408.47 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]pentan-1-ol is sourced from PubChem (CID 123417343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).