tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate

C28H32N6O3 — CID 70832496

About tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 70832496) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 70832496
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: COc1ccc(-c2cccc3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)nn23)cc1
• InChI: InChI=1S/C28H32N6O3/c1-28(2,3)37-27(35)33-18-16-32(17-19-33)22-12-10-21(11-13-22)29-26-30-25-7-5-6-24(34(25)31-26)20-8-14-23(36-4)15-9-20/h5-15H,16-19H2,1-4H3,(H,29,31)
• InChIKey: DWWFQGWIEIHDLZ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 70832496) is tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate is COc1ccc(-c2cccc3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)nn23)cc1.

What is the InChIKey of tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is DWWFQGWIEIHDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-28(2,3)37-27(35)33-18-16-32(17-19-33)22-12-10-21(11-13-22)29-26-30-25-7-5-6-24(34(25)31-26)20-8-14-23(36-4)15-9-20/h5-15H,16-19H2,1-4H3,(H,29,31).

What are the key properties of tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 70832496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).