3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine

C25H24N6O4 — CID 68941202

IUPAC3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
SMILESCOc1cc(Nc2ncccc2-c2nc(N(C3=CC=CCC3)C3=COC=CO3)n[nH]2)cc(OC)c1
InChIInChI=1S/C25H24N6O4/c1-32-19-13-17(14-20(15-19)33-2)27-23-21(9-6-10-26-23)24-28-25(30-29-24)31(18-7-4-3-5-8-18)22-16-34-11-12-35-22/h3-4,6-7,9-16H,5,8H2,1-2H3,(H,26,27)(H,28,29,30)
InChIKeyMZDXBERLEWNDOC-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.98
Rot. Bonds8

About 3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine

3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine (PubChem CID 68941202) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is 3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
PubChem CID68941202
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine
SMILESCOc1cc(Nc2ncccc2-c2nc(N(C3=CC=CCC3)C3=COC=CO3)n[nH]2)cc(OC)c1
InChIInChI=1S/C25H24N6O4/c1-32-19-13-17(14-20(15-19)33-2)27-23-21(9-6-10-26-23)24-28-25(30-29-24)31(18-7-4-3-5-8-18)22-16-34-11-12-35-22/h3-4,6-7,9-16H,5,8H2,1-2H3,(H,26,27)(H,28,29,30)
InChIKeyMZDXBERLEWNDOC-UHFFFAOYSA-N
XLogP4.98
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The IUPAC name of 3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine (CID 68941202) is 3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine.
What is the SMILES notation for 3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The canonical SMILES for 3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine is COc1cc(Nc2ncccc2-c2nc(N(C3=CC=CCC3)C3=COC=CO3)n[nH]2)cc(OC)c1.
What is the InChIKey of 3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
The InChIKey is MZDXBERLEWNDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-32-19-13-17(14-20(15-19)33-2)27-23-21(9-6-10-26-23)24-28-25(30-29-24)31(18-7-4-3-5-8-18)22-16-34-11-12-35-22/h3-4,6-7,9-16H,5,8H2,1-2H3,(H,26,27)(H,28,29,30).
What are the key properties of 3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine?
3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine has a molecular weight of 472.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)amino]-1H-1,2,4-triazol-5-yl]-N-(3,5-dimethoxyphenyl)pyridin-2-amine is sourced from PubChem (CID 68941202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).