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

C27H28N6O2 — CID 135759273

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

2-(4-tert-butylphenyl)-5-methyl-7-(5-methylfuran-2-yl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135759273) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-methyl-7-(5-methylfuran-2-yl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-5-methyl-7-(5-methylfuran-2-yl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135759273
• Molecular Formula: C27H28N6O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: 2-(4-tert-butylphenyl)-5-methyl-7-(5-methylfuran-2-yl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccnc2)C(c2ccc(C)o2)n2nc(-c3ccc(C(C)(C)C)cc3)nc2N1
• InChI: InChI=1S/C27H28N6O2/c1-16-8-13-21(35-16)23-22(25(34)30-20-7-6-14-28-15-20)17(2)29-26-31-24(32-33(23)26)18-9-11-19(12-10-18)27(3,4)5/h6-15,23H,1-5H3,(H,30,34)(H,29,31,32)
• InChIKey: DHHMYBMMGTWZJL-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 97.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-tert-butylphenyl)-5-methyl-7-(5-methylfuran-2-yl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135759273) is 2-(4-tert-butylphenyl)-5-methyl-7-(5-methylfuran-2-yl)-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-tert-butylphenyl)-5-methyl-7-(5-methylfuran-2-yl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-(4-tert-butylphenyl)-5-methyl-7-(5-methylfuran-2-yl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccnc2)C(c2ccc(C)o2)n2nc(-c3ccc(C(C)(C)C)cc3)nc2N1.

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

The InChIKey is DHHMYBMMGTWZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-16-8-13-21(35-16)23-22(25(34)30-20-7-6-14-28-15-20)17(2)29-26-31-24(32-33(23)26)18-9-11-19(12-10-18)27(3,4)5/h6-15,23H,1-5H3,(H,30,34)(H,29,31,32).

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

2-(4-tert-butylphenyl)-5-methyl-7-(5-methylfuran-2-yl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-5-methyl-7-(5-methylfuran-2-yl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135759273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).