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

C31H35N7O3 — CID 135778543

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

2-[4-(diethylamino)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135778543) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(diethylamino)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135778543
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: 2-[4-(diethylamino)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccc(N(CC)CC)cc4)nn32)cc1OC
• InChI: InChI=1S/C31H35N7O3/c1-6-37(7-2)24-14-11-21(12-15-24)29-35-31-33-20(4)27(30(39)34-23-10-9-17-32-19-23)28(38(31)36-29)22-13-16-25(41-8-3)26(18-22)40-5/h9-19,28H,6-8H2,1-5H3,(H,34,39)(H,33,35,36)
• InChIKey: CAASVRJJXSDMAL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-(diethylamino)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135778543) is 2-[4-(diethylamino)phenyl]-7-(4-ethoxy-3-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 2-[4-(diethylamino)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[4-(diethylamino)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccc(N(CC)CC)cc4)nn32)cc1OC.

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

The InChIKey is CAASVRJJXSDMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-6-37(7-2)24-14-11-21(12-15-24)29-35-31-33-20(4)27(30(39)34-23-10-9-17-32-19-23)28(38(31)36-29)22-13-16-25(41-8-3)26(18-22)40-5/h9-19,28H,6-8H2,1-5H3,(H,34,39)(H,33,35,36).

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

2-[4-(diethylamino)phenyl]-7-(4-ethoxy-3-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 553.67 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(diethylamino)phenyl]-7-(4-ethoxy-3-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 135778543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).