4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide

C31H37N9O3 — CID 68793103

About 4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide

4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide (PubChem CID 68793103) has the molecular formula C31H37N9O3 and a molecular weight of 583.70 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide
• PubChem CID: 68793103
• Molecular Formula: C31H37N9O3
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.30
• IUPAC Name: 4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide
• SMILES: CCN(C)c1ccc(C(=O)NC2CCCN(c3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)n4ccnc4n3)C2)cc1
• InChI: InChI=1S/C31H37N9O3/c1-3-37(2)26-12-8-22(9-13-26)27(41)33-25-5-4-15-39(21-25)30-35-29-32-14-16-40(29)31(36-30)34-24-10-6-23(7-11-24)28(42)38-17-19-43-20-18-38/h6-14,16,25H,3-5,15,17-21H2,1-2H3,(H,33,41)(H,32,34,35,36)
• InChIKey: NMRSSRPATGXRLY-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 120.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide?

The IUPAC name of 4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide (CID 68793103) is 4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide.

What is the SMILES notation for 4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide?

The canonical SMILES for 4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide is CCN(C)c1ccc(C(=O)NC2CCCN(c3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)n4ccnc4n3)C2)cc1.

What is the InChIKey of 4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide?

The InChIKey is NMRSSRPATGXRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O3/c1-3-37(2)26-12-8-22(9-13-26)27(41)33-25-5-4-15-39(21-25)30-35-29-32-14-16-40(29)31(36-30)34-24-10-6-23(7-11-24)28(42)38-17-19-43-20-18-38/h6-14,16,25H,3-5,15,17-21H2,1-2H3,(H,33,41)(H,32,34,35,36).

What are the key properties of 4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide?

4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide has a molecular weight of 583.70 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[ethyl(methyl)amino]-N-[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a][1,3,5]triazin-2-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 68793103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).