(4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone

C32H38N6O — CID 46092766

About (4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone

(4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46092766) has the molecular formula C32H38N6O and a molecular weight of 522.70 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
• PubChem CID: 46092766
• Molecular Formula: C32H38N6O
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.31
• IUPAC Name: (4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
• SMILES: CC(C)(C)c1ccc(C(=O)N2CCN(c3nc4nccc(-c5ccc(C6CCCCC6)cc5)n4n3)CC2)cc1
• InChI: InChI=1S/C32H38N6O/c1-32(2,3)27-15-13-26(14-16-27)29(39)36-19-21-37(22-20-36)31-34-30-33-18-17-28(38(30)35-31)25-11-9-24(10-12-25)23-7-5-4-6-8-23/h9-18,23H,4-8,19-22H2,1-3H3
• InChIKey: ONYTXEIJPSQAKQ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 66.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

The IUPAC name of (4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46092766) is (4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

The canonical SMILES for (4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCN(c3nc4nccc(-c5ccc(C6CCCCC6)cc5)n4n3)CC2)cc1.

What is the InChIKey of (4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

The InChIKey is ONYTXEIJPSQAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O/c1-32(2,3)27-15-13-26(14-16-27)29(39)36-19-21-37(22-20-36)31-34-30-33-18-17-28(38(30)35-31)25-11-9-24(10-12-25)23-7-5-4-6-8-23/h9-18,23H,4-8,19-22H2,1-3H3.

What are the key properties of (4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone?

(4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 522.70 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46092766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).