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

C32H43N11O4 — CID 66585990

About 4-[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-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]-N-methyl-1,4-diazepane-1-carboxamide (PubChem CID 66585990) 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]-N-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]-N-methyl-1,4-diazepane-1-carboxamide
• PubChem CID: 66585990
• 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]-N-methyl-1,4-diazepane-1-carboxamide
• SMILES: CNC(=O)N1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C32H43N11O4/c1-33-32(46)43-15-4-14-41(17-18-43)29-37-27(38-30(39-29)42-19-21-47-22-20-42)23-5-9-25(10-6-23)35-31(45)36-26-11-7-24(8-12-26)28(44)34-13-16-40(2)3/h5-12H,4,13-22H2,1-3H3,(H,33,46)(H,34,44)(H2,35,36,45)
• InChIKey: AGRHEDRJKYZFIJ-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 160.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.77
LogP ≤ 5	2.16
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]-N-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]-N-methyl-1,4-diazepane-1-carboxamide (CID 66585990) is 4-[4-[4-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoylamino]phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-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]-N-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]-N-methyl-1,4-diazepane-1-carboxamide is CNC(=O)N1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc(N3CCOCC3)n2)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]-N-methyl-1,4-diazepane-1-carboxamide?

The InChIKey is AGRHEDRJKYZFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N11O4/c1-33-32(46)43-15-4-14-41(17-18-43)29-37-27(38-30(39-29)42-19-21-47-22-20-42)23-5-9-25(10-6-23)35-31(45)36-26-11-7-24(8-12-26)28(44)34-13-16-40(2)3/h5-12H,4,13-22H2,1-3H3,(H,33,46)(H,34,44)(H2,35,36,45).

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]-N-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]-N-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 645.77 g/mol, XLogP of 2.16, 9 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]-N-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 66585990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).