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

C30H26N6O3S — CID 135709993

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

7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135709993) has the molecular formula C30H26N6O3S and a molecular weight of 550.64 g/mol. Its IUPAC name is 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135709993
• Molecular Formula: C30H26N6O3S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.18
• IUPAC Name: 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3ccccn3)=C(C)Nc3nc(-c4cccs4)nn32)ccc1OCc1ccccc1
• InChI: InChI=1S/C30H26N6O3S/c1-19-26(29(37)33-25-12-6-7-15-31-25)27(36-30(32-19)34-28(35-36)24-11-8-16-40-24)21-13-14-22(23(17-21)38-2)39-18-20-9-4-3-5-10-20/h3-17,27H,18H2,1-2H3,(H,31,33,37)(H,32,34,35)
• InChIKey: RDDBRILIWOXKEF-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135709993) is 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3ccccn3)=C(C)Nc3nc(-c4cccs4)nn32)ccc1OCc1ccccc1.

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

The InChIKey is RDDBRILIWOXKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3S/c1-19-26(29(37)33-25-12-6-7-15-31-25)27(36-30(32-19)34-28(35-36)24-11-8-16-40-24)21-13-14-22(23(17-21)38-2)39-18-20-9-4-3-5-10-20/h3-17,27H,18H2,1-2H3,(H,31,33,37)(H,32,34,35).

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

7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135709993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).