4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide

C25H29ClN8O2 — CID 58865439

About 4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide

4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide (PubChem CID 58865439) has the molecular formula C25H29ClN8O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide
• PubChem CID: 58865439
• Molecular Formula: C25H29ClN8O2
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.21
• IUPAC Name: 4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide
• SMILES: O=C(Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCNCC3)n2)cc1O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H29ClN8O2/c26-18-6-4-17(5-7-18)22(36)29-20-9-8-19(16-21(20)35)28-23-30-24(33-12-2-1-3-13-33)32-25(31-23)34-14-10-27-11-15-34/h4-9,16,27,35H,1-3,10-15H2,(H,29,36)(H,28,30,31,32)
• InChIKey: ONYNSENWFOMCHQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 118.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide (CID 58865439) is 4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide is O=C(Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCNCC3)n2)cc1O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide?

The InChIKey is ONYNSENWFOMCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O2/c26-18-6-4-17(5-7-18)22(36)29-20-9-8-19(16-21(20)35)28-23-30-24(33-12-2-1-3-13-33)32-25(31-23)34-14-10-27-11-15-34/h4-9,16,27,35H,1-3,10-15H2,(H,29,36)(H,28,30,31,32).

What are the key properties of 4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide?

4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide has a molecular weight of 509.01 g/mol, XLogP of 3.63, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-hydroxy-4-[(4-piperazin-1-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 58865439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).