6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine

C31H35F2N5O4S — CID 167551040

About 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine

6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine (PubChem CID 167551040) has the molecular formula C31H35F2N5O4S and a molecular weight of 611.72 g/mol. Its IUPAC name is 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine.

Molecular Properties

• Compound Name: 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine
• PubChem CID: 167551040
• Molecular Formula: C31H35F2N5O4S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.24
• IUPAC Name: 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine
• SMILES: C=S(=O)(Nc1cc(-c2cc(OCC3CCOC(C)(C)C3)c3nc(NC)nc(C)c3c2)cnc1OC)c1ccc(F)cc1F
• InChI: InChI=1S/C31H35F2N5O4S/c1-18-23-11-20(13-26(28(23)37-30(34-4)36-18)41-17-19-9-10-42-31(2,3)15-19)21-12-25(29(40-5)35-16-21)38-43(6,39)27-8-7-22(32)14-24(27)33/h7-8,11-14,16,19H,6,9-10,15,17H2,1-5H3,(H,38,39)(H,34,36,37)
• InChIKey: XIJGMNRVFORTDA-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 107.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine?

The IUPAC name of 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine (CID 167551040) is 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine.

What is the SMILES notation for 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine?

The canonical SMILES for 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine is C=S(=O)(Nc1cc(-c2cc(OCC3CCOC(C)(C)C3)c3nc(NC)nc(C)c3c2)cnc1OC)c1ccc(F)cc1F.

What is the InChIKey of 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine?

The InChIKey is XIJGMNRVFORTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O4S/c1-18-23-11-20(13-26(28(23)37-30(34-4)36-18)41-17-19-9-10-42-31(2,3)15-19)21-12-25(29(40-5)35-16-21)38-43(6,39)27-8-7-22(32)14-24(27)33/h7-8,11-14,16,19H,6,9-10,15,17H2,1-5H3,(H,38,39)(H,34,36,37).

What are the key properties of 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine?

6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine has a molecular weight of 611.72 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-6-methoxy-3-pyridinyl]-8-[(2,2-dimethyloxan-4-yl)methoxy]-N,4-dimethylquinazolin-2-amine is sourced from PubChem (CID 167551040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).