3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile

C21H17ClN8 — CID 135272726

About 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile

3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile (PubChem CID 135272726) has the molecular formula C21H17ClN8 and a molecular weight of 416.88 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile.

Molecular Properties

• Compound Name: 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile
• PubChem CID: 135272726
• Molecular Formula: C21H17ClN8
• Molecular Weight: 416.88 g/mol
• Exact Mass: 416.13
• IUPAC Name: 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile
• SMILES: CCc1cccc(Cn2cc(-c3cc(-c4cc(Cl)cc(C#N)c4)nc(N)n3)nn2)n1
• InChI: InChI=1S/C21H17ClN8/c1-2-16-4-3-5-17(25-16)11-30-12-20(28-29-30)19-9-18(26-21(24)27-19)14-6-13(10-23)7-15(22)8-14/h3-9,12H,2,11H2,1H3,(H2,24,26,27)
• InChIKey: IRNXTJWKJBWZKR-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 119.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.88
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile?

The IUPAC name of 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile (CID 135272726) is 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile.

What is the SMILES notation for 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile?

The canonical SMILES for 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile is CCc1cccc(Cn2cc(-c3cc(-c4cc(Cl)cc(C#N)c4)nc(N)n3)nn2)n1.

What is the InChIKey of 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile?

The InChIKey is IRNXTJWKJBWZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN8/c1-2-16-4-3-5-17(25-16)11-30-12-20(28-29-30)19-9-18(26-21(24)27-19)14-6-13(10-23)7-15(22)8-14/h3-9,12H,2,11H2,1H3,(H2,24,26,27).

What are the key properties of 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile?

3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile has a molecular weight of 416.88 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile is sourced from PubChem (CID 135272726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).