3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine

C20H26N8O2 — CID 123937234

IUPAC3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCCC=C(C=CCn1nnc2cnc(Nc3cnn(C4CCOCC4)c3)nc21)OC
InChIInChI=1S/C20H26N8O2/c1-3-5-17(29-2)6-4-9-27-19-18(25-26-27)13-21-20(24-19)23-15-12-22-28(14-15)16-7-10-30-11-8-16/h4-6,12-14,16H,3,7-11H2,1-2H3,(H,21,23,24)
InChIKeyGDHYABXICZZZEA-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.01
Rot. Bonds8

About 3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine

3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 123937234) has the molecular formula C20H26N8O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID123937234
Molecular FormulaC20H26N8O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCCC=C(C=CCn1nnc2cnc(Nc3cnn(C4CCOCC4)c3)nc21)OC
InChIInChI=1S/C20H26N8O2/c1-3-5-17(29-2)6-4-9-27-19-18(25-26-27)13-21-20(24-19)23-15-12-22-28(14-15)16-7-10-30-11-8-16/h4-6,12-14,16H,3,7-11H2,1-2H3,(H,21,23,24)
InChIKeyGDHYABXICZZZEA-UHFFFAOYSA-N
XLogP3.01
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 71667042
5-ethyl-4-(2-fluoro-4-pyridinyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 155203641
4-(6-chloro-3-pyridinyl)-5-methyl-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 155203798
N-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]-9-(4-methoxyphenyl)purin-2-amine
CID 86297142
N-[1-(4-aminocyclohexyl)pyrazol-4-yl]-9-(4-ethoxyphenyl)purin-2-amine;hydrochloride
CID 90389866
4-[(2,6-difluorophenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 154628210
[1-(oxan-4-yl)pyrazol-4-yl]thiourea
CID 145069012
1-(2-methoxyethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 71810282
N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 144952672
[4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid
CID 90390299
(E)-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-4-oxobut-2-enoic acid
CID 122172610
1-cyclopentyl-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597838

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 123937234) is 3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is CCC=C(C=CCn1nnc2cnc(Nc3cnn(C4CCOCC4)c3)nc21)OC.
What is the InChIKey of 3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is GDHYABXICZZZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O2/c1-3-5-17(29-2)6-4-9-27-19-18(25-26-27)13-21-20(24-19)23-15-12-22-28(14-15)16-7-10-30-11-8-16/h4-6,12-14,16H,3,7-11H2,1-2H3,(H,21,23,24).
What are the key properties of 3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 410.48 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyhepta-2,4-dienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 123937234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).