3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid

C28H30N8O4 — CID 135276761

About 3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid

3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid (PubChem CID 135276761) has the molecular formula C28H30N8O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is 3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid
• PubChem CID: 135276761
• Molecular Formula: C28H30N8O4
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.24
• IUPAC Name: 3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)O)C1
• InChI: InChI=1S/C28H30N8O4/c29-14-20-13-19(1-6-25(20)40-24-7-8-36(15-24)28(37)38)26-30-18-31-27(33-26)32-21-2-4-22(5-3-21)34-9-11-35(12-10-34)23-16-39-17-23/h1-6,13,18,23-24H,7-12,15-17H2,(H,37,38)(H,30,31,32,33)
• InChIKey: LUSCRJXXQBOTNL-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 139.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid (CID 135276761) is 3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)O)C1.

What is the InChIKey of 3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid?

The InChIKey is LUSCRJXXQBOTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O4/c29-14-20-13-19(1-6-25(20)40-24-7-8-36(15-24)28(37)38)26-30-18-31-27(33-26)32-21-2-4-22(5-3-21)34-9-11-35(12-10-34)23-16-39-17-23/h1-6,13,18,23-24H,7-12,15-17H2,(H,37,38)(H,30,31,32,33).

What are the key properties of 3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid?

3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 542.60 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135276761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).