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

C28H28BrN7O — CID 135849863

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

7-(3-bromophenyl)-2-[4-(diethylamino)phenyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135849863) has the molecular formula C28H28BrN7O and a molecular weight of 558.48 g/mol. Its IUPAC name is 7-(3-bromophenyl)-2-[4-(diethylamino)phenyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromophenyl)-2-[4-(diethylamino)phenyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135849863
• Molecular Formula: C28H28BrN7O
• Molecular Weight: 558.48 g/mol
• Exact Mass: 557.15
• IUPAC Name: 7-(3-bromophenyl)-2-[4-(diethylamino)phenyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)c1ccc(-c2nc3n(n2)C(c2cccc(Br)c2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1
• InChI: InChI=1S/C28H28BrN7O/c1-4-35(5-2)23-13-11-19(12-14-23)26-33-28-31-18(3)24(27(37)32-22-10-7-15-30-17-22)25(36(28)34-26)20-8-6-9-21(29)16-20/h6-17,25H,4-5H2,1-3H3,(H,32,37)(H,31,33,34)
• InChIKey: GRGYDSBUQCXEIU-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-(3-bromophenyl)-2-[4-(diethylamino)phenyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135849863) is 7-(3-bromophenyl)-2-[4-(diethylamino)phenyl]-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-(3-bromophenyl)-2-[4-(diethylamino)phenyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(3-bromophenyl)-2-[4-(diethylamino)phenyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCN(CC)c1ccc(-c2nc3n(n2)C(c2cccc(Br)c2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1.

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

The InChIKey is GRGYDSBUQCXEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN7O/c1-4-35(5-2)23-13-11-19(12-14-23)26-33-28-31-18(3)24(27(37)32-22-10-7-15-30-17-22)25(36(28)34-26)20-8-6-9-21(29)16-20/h6-17,25H,4-5H2,1-3H3,(H,32,37)(H,31,33,34).

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

7-(3-bromophenyl)-2-[4-(diethylamino)phenyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 558.48 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromophenyl)-2-[4-(diethylamino)phenyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135849863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).