2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one

C33H36N6O3 — CID 158637954

About 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one

2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one (PubChem CID 158637954) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one
• PubChem CID: 158637954
• Molecular Formula: C33H36N6O3
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.28
• IUPAC Name: 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one
• SMILES: CC(C)(C)c1ccc2c(c1)CN(c1cccc(-c3nc(N)nc(Cc4ccc(N5CCOCC5)cc4)n3)c1CO)C2=O
• InChI: InChI=1S/C33H36N6O3/c1-33(2,3)23-9-12-25-22(18-23)19-39(31(25)41)28-6-4-5-26(27(28)20-40)30-35-29(36-32(34)37-30)17-21-7-10-24(11-8-21)38-13-15-42-16-14-38/h4-12,18,40H,13-17,19-20H2,1-3H3,(H2,34,35,36,37)
• InChIKey: HZZVNTQYWQHNQK-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one?

The IUPAC name of 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one (CID 158637954) is 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one is CC(C)(C)c1ccc2c(c1)CN(c1cccc(-c3nc(N)nc(Cc4ccc(N5CCOCC5)cc4)n3)c1CO)C2=O.

What is the InChIKey of 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one?

The InChIKey is HZZVNTQYWQHNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-33(2,3)23-9-12-25-22(18-23)19-39(31(25)41)28-6-4-5-26(27(28)20-40)30-35-29(36-32(34)37-30)17-21-7-10-24(11-8-21)38-13-15-42-16-14-38/h4-12,18,40H,13-17,19-20H2,1-3H3,(H2,34,35,36,37).

What are the key properties of 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one?

2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one has a molecular weight of 564.69 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-5-tert-butyl-3H-isoindol-1-one is sourced from PubChem (CID 158637954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).