(2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone

C30H28FN7O — CID 22433767

About (2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone

(2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone (PubChem CID 22433767) has the molecular formula C30H28FN7O and a molecular weight of 521.60 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone
• PubChem CID: 22433767
• Molecular Formula: C30H28FN7O
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.23
• IUPAC Name: (2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(-c2nc3nc(C)cc(Nc4ccc(N5CCN(C(=O)c6ccccc6F)CC5)cc4)n3n2)cc1
• InChI: InChI=1S/C30H28FN7O/c1-20-7-9-22(10-8-20)28-34-30-32-21(2)19-27(38(30)35-28)33-23-11-13-24(14-12-23)36-15-17-37(18-16-36)29(39)25-5-3-4-6-26(25)31/h3-14,19,33H,15-18H2,1-2H3
• InChIKey: DIPHJPPMXGUBCU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone?

The IUPAC name of (2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone (CID 22433767) is (2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone.

What is the SMILES notation for (2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone?

The canonical SMILES for (2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone is Cc1ccc(-c2nc3nc(C)cc(Nc4ccc(N5CCN(C(=O)c6ccccc6F)CC5)cc4)n3n2)cc1.

What is the InChIKey of (2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone?

The InChIKey is DIPHJPPMXGUBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O/c1-20-7-9-22(10-8-20)28-34-30-32-21(2)19-27(38(30)35-28)33-23-11-13-24(14-12-23)36-15-17-37(18-16-36)29(39)25-5-3-4-6-26(25)31/h3-14,19,33H,15-18H2,1-2H3.

What are the key properties of (2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone?

(2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone has a molecular weight of 521.60 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 22433767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).