8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one

C25H24ClFN6OS — CID 176692507

About 8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one

8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one (PubChem CID 176692507) has the molecular formula C25H24ClFN6OS and a molecular weight of 511.03 g/mol. Its IUPAC name is 8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one.

Molecular Properties

• Compound Name: 8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one
• PubChem CID: 176692507
• Molecular Formula: C25H24ClFN6OS
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.14
• IUPAC Name: 8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2SN)c2nc(N3Cc4ccc(F)cc4C3)n(C)c(=O)c2c1
• InChI: InChI=1S/C25H24ClFN6OS/c1-13-8-18(14(2)29-20-6-7-21(26)30-23(20)35-28)22-19(9-13)24(34)32(3)25(31-22)33-11-15-4-5-17(27)10-16(15)12-33/h4-10,14,29H,11-12,28H2,1-3H3
• InChIKey: WIEFGFPINSADGH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one?

The IUPAC name of 8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one (CID 176692507) is 8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one.

What is the SMILES notation for 8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one?

The canonical SMILES for 8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one is Cc1cc(C(C)Nc2ccc(Cl)nc2SN)c2nc(N3Cc4ccc(F)cc4C3)n(C)c(=O)c2c1.

What is the InChIKey of 8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one?

The InChIKey is WIEFGFPINSADGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6OS/c1-13-8-18(14(2)29-20-6-7-21(26)30-23(20)35-28)22-19(9-13)24(34)32(3)25(31-22)33-11-15-4-5-17(27)10-16(15)12-33/h4-10,14,29H,11-12,28H2,1-3H3.

What are the key properties of 8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one?

8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one has a molecular weight of 511.03 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 176692507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).