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

C32H28N6O3 — CID 136668325

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

(7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136668325) has the molecular formula C32H28N6O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is (7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136668325
• Molecular Formula: C32H28N6O3
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.22
• IUPAC Name: (7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4)nn32)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H28N6O3/c1-21-28(31(39)35-25-14-9-17-33-19-25)29(38-32(34-21)36-30(37-38)23-12-7-4-8-13-23)24-15-16-26(27(18-24)40-2)41-20-22-10-5-3-6-11-22/h3-19,29H,20H2,1-2H3,(H,35,39)(H,34,36,37)/t29-/m0/s1
• InChIKey: WAIAULDGGCBGOG-LJAQVGFWSA-N
• XLogP: 5.86
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136668325) is (7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4)nn32)ccc1OCc1ccccc1.

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

The InChIKey is WAIAULDGGCBGOG-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H28N6O3/c1-21-28(31(39)35-25-14-9-17-33-19-25)29(38-32(34-21)36-30(37-38)23-12-7-4-8-13-23)24-15-16-26(27(18-24)40-2)41-20-22-10-5-3-6-11-22/h3-19,29H,20H2,1-2H3,(H,35,39)(H,34,36,37)/t29-/m0/s1.

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

(7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136668325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).