ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate

C23H37N7O3 — CID 6616627

About ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 6616627) has the molecular formula C23H37N7O3 and a molecular weight of 459.60 g/mol. Its IUPAC name is ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 6616627
• Molecular Formula: C23H37N7O3
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.30
• IUPAC Name: ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(Nc2nc(NCCC3=CCCCC3)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C23H37N7O3/c1-2-33-23(31)30-12-9-19(10-13-30)25-21-26-20(24-11-8-18-6-4-3-5-7-18)27-22(28-21)29-14-16-32-17-15-29/h6,19H,2-5,7-17H2,1H3,(H2,24,25,26,27,28)
• InChIKey: YIOZFEUQIGNJGC-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate (CID 6616627) is ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc(NCCC3=CCCCC3)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is YIOZFEUQIGNJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O3/c1-2-33-23(31)30-12-9-19(10-13-30)25-21-26-20(24-11-8-18-6-4-3-5-7-18)27-22(28-21)29-14-16-32-17-15-29/h6,19H,2-5,7-17H2,1H3,(H2,24,25,26,27,28).

What are the key properties of ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?

ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 459.60 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 6616627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).