N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide

C33H38N6O3 — CID 159571710

About N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide

N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (PubChem CID 159571710) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
• PubChem CID: 159571710
• Molecular Formula: C33H38N6O3
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.30
• IUPAC Name: N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Cc4ccc(CN5CCOCC5)cc4)n3)c2CO)cc1
• InChI: InChI=1S/C33H38N6O3/c1-33(2,3)25-13-11-24(12-14-25)31(41)35-28-6-4-5-26(27(28)21-40)30-36-29(37-32(34)38-30)19-22-7-9-23(10-8-22)20-39-15-17-42-18-16-39/h4-14,40H,15-21H2,1-3H3,(H,35,41)(H2,34,36,37,38)
• InChIKey: MHWZZJDLBGSIDV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?

The IUPAC name of N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (CID 159571710) is N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?

The canonical SMILES for N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Cc4ccc(CN5CCOCC5)cc4)n3)c2CO)cc1.

What is the InChIKey of N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?

The InChIKey is MHWZZJDLBGSIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-33(2,3)25-13-11-24(12-14-25)31(41)35-28-6-4-5-26(27(28)21-40)30-36-29(37-32(34)38-30)19-22-7-9-23(10-8-22)20-39-15-17-42-18-16-39/h4-14,40H,15-21H2,1-3H3,(H,35,41)(H2,34,36,37,38).

What are the key properties of N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?

N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide has a molecular weight of 566.71 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 159571710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).