2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

C32H34N6O3S — CID 147888504

About 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 147888504) has the molecular formula C32H34N6O3S and a molecular weight of 582.73 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]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
• PubChem CID: 147888504
• Molecular Formula: C32H34N6O3S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.24
• IUPAC Name: 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
• SMILES: Nc1nc(Cc2ccc(N3CCOCC3)cc2)nc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)n1
• InChI: InChI=1S/C32H34N6O3S/c33-32-35-28(18-20-8-10-21(11-9-20)37-14-16-41-17-15-37)34-30(36-32)24-5-3-6-26(25(24)19-39)38-13-12-23-22-4-1-2-7-27(22)42-29(23)31(38)40/h3,5-6,8-11,39H,1-2,4,7,12-19H2,(H2,33,34,35,36)
• InChIKey: IBUPHVOKRSSMDK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 147888504) is 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-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]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is Nc1nc(Cc2ccc(N3CCOCC3)cc2)nc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)n1.

What is the InChIKey of 2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?

The InChIKey is IBUPHVOKRSSMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3S/c33-32-35-28(18-20-8-10-21(11-9-20)37-14-16-41-17-15-37)34-30(36-32)24-5-3-6-26(25(24)19-39)38-13-12-23-22-4-1-2-7-27(22)42-29(23)31(38)40/h3,5-6,8-11,39H,1-2,4,7,12-19H2,(H2,33,34,35,36).

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]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?

2-[3-[4-amino-6-[(4-morpholin-4-ylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 582.73 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 147888504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).