7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H21N7O2 — CID 135677972

About 7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135677972) has the molecular formula C26H21N7O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135677972
• Molecular Formula: C26H21N7O2
• Molecular Weight: 463.50 g/mol
• Exact Mass: 463.18
• IUPAC Name: 7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(-c2nc3n(n2)C(c2ccc(C#N)cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1
• InChI: InChI=1S/C26H21N7O2/c1-16-22(25(34)30-20-4-3-13-28-15-20)23(18-7-5-17(14-27)6-8-18)33-26(29-16)31-24(32-33)19-9-11-21(35-2)12-10-19/h3-13,15,23H,1-2H3,(H,30,34)(H,29,31,32)
• InChIKey: SXIYMDFHGBSFQL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 117.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.50
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135677972) is 7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(-c2nc3n(n2)C(c2ccc(C#N)cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1.

What is the InChIKey of 7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is SXIYMDFHGBSFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O2/c1-16-22(25(34)30-20-4-3-13-28-15-20)23(18-7-5-17(14-27)6-8-18)33-26(29-16)31-24(32-33)19-9-11-21(35-2)12-10-19/h3-13,15,23H,1-2H3,(H,30,34)(H,29,31,32).

What are the key properties of 7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 463.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135677972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).