4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide

C32H43N11O4 — CID 91558507

About 4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide

4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 91558507) has the molecular formula C32H43N11O4 and a molecular weight of 645.77 g/mol. Its IUPAC name is 4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide
• PubChem CID: 91558507
• Molecular Formula: C32H43N11O4
• Molecular Weight: 645.77 g/mol
• Exact Mass: 645.35
• IUPAC Name: 4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide
• SMILES: CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(CN4CCCN(C(N)=O)CC4)nc(N4CCOCC4)n3)cc2)cc1
• InChI: InChI=1S/C32H43N11O4/c1-40(2)15-12-34-29(44)24-6-10-26(11-7-24)36-32(46)35-25-8-4-23(5-9-25)28-37-27(38-31(39-28)43-18-20-47-21-19-43)22-41-13-3-14-42(17-16-41)30(33)45/h4-11H,3,12-22H2,1-2H3,(H2,33,45)(H,34,44)(H2,35,36,46)
• InChIKey: PDWHPVZTBSSRKX-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 174.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.77
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide (CID 91558507) is 4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide is CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(CN4CCCN(C(N)=O)CC4)nc(N4CCOCC4)n3)cc2)cc1.

What is the InChIKey of 4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide?

The InChIKey is PDWHPVZTBSSRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N11O4/c1-40(2)15-12-34-29(44)24-6-10-26(11-7-24)36-32(46)35-25-8-4-23(5-9-25)28-37-27(38-31(39-28)43-18-20-47-21-19-43)22-41-13-3-14-42(17-16-41)30(33)45/h4-11H,3,12-22H2,1-2H3,(H2,33,45)(H,34,44)(H2,35,36,46).

What are the key properties of 4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide?

4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 645.77 g/mol, XLogP of 1.90, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 91558507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).