4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide

C35H42N8O4 — CID 66585819

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

4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide (PubChem CID 66585819) has the molecular formula C35H42N8O4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide
• PubChem CID: 66585819
• Molecular Formula: C35H42N8O4
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.33
• IUPAC Name: 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide
• SMILES: CCCCc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)Nc4ccc(OCCN(C)C)cc4)cc3)cc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C35H42N8O4/c1-4-5-6-31-39-32(41-34(40-31)43-20-22-46-23-21-43)25-7-11-28(12-8-25)37-35(45)38-29-13-9-26(10-14-29)33(44)36-27-15-17-30(18-16-27)47-24-19-42(2)3/h7-18H,4-6,19-24H2,1-3H3,(H,36,44)(H2,37,38,45)
• InChIKey: PJYWXCYYADMDER-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 133.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide (CID 66585819) is 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide.

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

The canonical SMILES for 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide is CCCCc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)Nc4ccc(OCCN(C)C)cc4)cc3)cc2)nc(N2CCOCC2)n1.

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

The InChIKey is PJYWXCYYADMDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N8O4/c1-4-5-6-31-39-32(41-34(40-31)43-20-22-46-23-21-43)25-7-11-28(12-8-25)37-35(45)38-29-13-9-26(10-14-29)33(44)36-27-15-17-30(18-16-27)47-24-19-42(2)3/h7-18H,4-6,19-24H2,1-3H3,(H,36,44)(H2,37,38,45).

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

4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide has a molecular weight of 638.77 g/mol, XLogP of 5.55, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide is sourced from PubChem (CID 66585819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).