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

C33H36N6O4 — CID 162066683

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

N-[3-[4-amino-6-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (PubChem CID 162066683) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is N-[3-[4-amino-6-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-6-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
• PubChem CID: 162066683
• Molecular Formula: C33H36N6O4
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.28
• IUPAC Name: N-[3-[4-amino-6-[[4-(morpholine-4-carbonyl)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(C(=O)N5CCOCC5)cc4)n3)c2CO)cc1
• InChI: InChI=1S/C33H36N6O4/c1-33(2,3)24-13-11-22(12-14-24)30(41)35-27-6-4-5-25(26(27)20-40)29-36-28(37-32(34)38-29)19-21-7-9-23(10-8-21)31(42)39-15-17-43-18-16-39/h4-14,40H,15-20H2,1-3H3,(H,35,41)(H2,34,36,37,38)
• InChIKey: ZANXYCRQZHYJNJ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	4.23
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-(morpholine-4-carbonyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?

The IUPAC name of N-[3-[4-amino-6-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (CID 162066683) is N-[3-[4-amino-6-[[4-(morpholine-4-carbonyl)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-(morpholine-4-carbonyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?

The canonical SMILES for N-[3-[4-amino-6-[[4-(morpholine-4-carbonyl)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(C(=O)N5CCOCC5)cc4)n3)c2CO)cc1.

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

The InChIKey is ZANXYCRQZHYJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-33(2,3)24-13-11-22(12-14-24)30(41)35-27-6-4-5-25(26(27)20-40)29-36-28(37-32(34)38-29)19-21-7-9-23(10-8-21)31(42)39-15-17-43-18-16-39/h4-14,40H,15-20H2,1-3H3,(H,35,41)(H2,34,36,37,38).

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

N-[3-[4-amino-6-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide has a molecular weight of 580.69 g/mol, XLogP of 4.23, 7 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-(morpholine-4-carbonyl)phenyl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 162066683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).