4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide

C27H32N8O3 — CID 66585608

About 4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide

4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide (PubChem CID 66585608) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide
• PubChem CID: 66585608
• Molecular Formula: C27H32N8O3
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.26
• IUPAC Name: 4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide
• SMILES: CCc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NC4CN(C)C4)cc3)cc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C27H32N8O3/c1-3-23-31-24(33-26(32-23)35-12-14-38-15-13-35)18-4-8-20(9-5-18)29-27(37)30-21-10-6-19(7-11-21)25(36)28-22-16-34(2)17-22/h4-11,22H,3,12-17H2,1-2H3,(H,28,36)(H2,29,30,37)
• InChIKey: QTKPDPWYWXNHEL-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide?

The IUPAC name of 4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide (CID 66585608) is 4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide.

What is the SMILES notation for 4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide?

The canonical SMILES for 4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide is CCc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NC4CN(C)C4)cc3)cc2)nc(N2CCOCC2)n1.

What is the InChIKey of 4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide?

The InChIKey is QTKPDPWYWXNHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-3-23-31-24(33-26(32-23)35-12-14-38-15-13-35)18-4-8-20(9-5-18)29-27(37)30-21-10-6-19(7-11-21)25(36)28-22-16-34(2)17-22/h4-11,22H,3,12-17H2,1-2H3,(H,28,36)(H2,29,30,37).

What are the key properties of 4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide?

4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide has a molecular weight of 516.61 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-(1-methylazetidin-3-yl)benzamide is sourced from PubChem (CID 66585608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).