N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide

C35H50N10O3 — CID 67440185

About N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide

N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide (PubChem CID 67440185) has the molecular formula C35H50N10O3 and a molecular weight of 658.85 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
• PubChem CID: 67440185
• Molecular Formula: C35H50N10O3
• Molecular Weight: 658.85 g/mol
• Exact Mass: 658.41
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
• SMILES: CC(C)N1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)CCN(C)C)cc4)cc3)nc(N3CCOC[C@@H]3C)n2)CC1
• InChI: InChI=1S/C35H50N10O3/c1-25(2)43-16-7-17-44(21-20-43)33-38-31(39-34(40-33)45-22-23-48-24-26(45)3)27-8-12-29(13-9-27)36-35(47)37-30-14-10-28(11-15-30)32(46)42(6)19-18-41(4)5/h8-15,25-26H,7,16-24H2,1-6H3,(H2,36,37,47)/t26-/m0/s1
• InChIKey: BSBGAKQNEKNZLG-SANMLTNESA-N
• XLogP: 3.96
• TPSA: 122.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.85
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide (CID 67440185) is N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide is CC(C)N1CCCN(c2nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)CCN(C)C)cc4)cc3)nc(N3CCOC[C@@H]3C)n2)CC1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The InChIKey is BSBGAKQNEKNZLG-SANMLTNESA-N. The full InChI is InChI=1S/C35H50N10O3/c1-25(2)43-16-7-17-44(21-20-43)33-38-31(39-34(40-33)45-22-23-48-24-26(45)3)27-8-12-29(13-9-27)36-35(47)37-30-14-10-28(11-15-30)32(46)42(6)19-18-41(4)5/h8-15,25-26H,7,16-24H2,1-6H3,(H2,36,37,47)/t26-/m0/s1.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide has a molecular weight of 658.85 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 67440185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).