3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

C26H26N8O2 — CID 163952174

About 3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 163952174) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
• PubChem CID: 163952174
• Molecular Formula: C26H26N8O2
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.22
• IUPAC Name: 3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
• SMILES: C=C(COCC)Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(COC)n3)nn2)n1
• InChI: InChI=1S/C26H26N8O2/c1-4-36-16-18(2)28-26-30-23(20-8-5-7-19(11-20)13-27)12-24(31-26)25-15-34(33-32-25)14-21-9-6-10-22(29-21)17-35-3/h5-12,15H,2,4,14,16-17H2,1,3H3,(H,28,30,31)
• InChIKey: SAGWQUHTLAHWJX-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 123.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile (CID 163952174) is 3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile is C=C(COCC)Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(COC)n3)nn2)n1.

What is the InChIKey of 3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?

The InChIKey is SAGWQUHTLAHWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-4-36-16-18(2)28-26-30-23(20-8-5-7-19(11-20)13-27)12-24(31-26)25-15-34(33-32-25)14-21-9-6-10-22(29-21)17-35-3/h5-12,15H,2,4,14,16-17H2,1,3H3,(H,28,30,31).

What are the key properties of 3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?

3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile has a molecular weight of 482.55 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 163952174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).