2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile

C20H23N9 — CID 123711738

About 2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile

2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile (PubChem CID 123711738) has the molecular formula C20H23N9 and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile
• PubChem CID: 123711738
• Molecular Formula: C20H23N9
• Molecular Weight: 389.47 g/mol
• Exact Mass: 389.21
• IUPAC Name: 2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile
• SMILES: CCC1c2nnc(C)n2-c2cnc(-c3ncc(CC#N)[nH]3)nc2N1C1CCCC1
• InChI: InChI=1S/C20H23N9/c1-3-15-20-27-26-12(2)28(20)16-11-23-18(17-22-10-13(24-17)8-9-21)25-19(16)29(15)14-6-4-5-7-14/h10-11,14-15H,3-8H2,1-2H3,(H,22,24)
• InChIKey: ROHKEDAWODYDAL-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 112.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.47
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile?

The IUPAC name of 2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile (CID 123711738) is 2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile.

What is the SMILES notation for 2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile?

The canonical SMILES for 2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile is CCC1c2nnc(C)n2-c2cnc(-c3ncc(CC#N)[nH]3)nc2N1C1CCCC1.

What is the InChIKey of 2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile?

The InChIKey is ROHKEDAWODYDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9/c1-3-15-20-27-26-12(2)28(20)16-11-23-18(17-22-10-13(24-17)8-9-21)25-19(16)29(15)14-6-4-5-7-14/h10-11,14-15H,3-8H2,1-2H3,(H,22,24).

What are the key properties of 2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile?

2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile has a molecular weight of 389.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile is sourced from PubChem (CID 123711738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).