3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide

C25H23F2N5O5S — CID 153048357

About 3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide

3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (PubChem CID 153048357) has the molecular formula C25H23F2N5O5S and a molecular weight of 543.55 g/mol. Its IUPAC name is 3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
• PubChem CID: 153048357
• Molecular Formula: C25H23F2N5O5S
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.14
• IUPAC Name: 3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
• SMILES: CNC(=O)C(C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4cccc(F)c4F)c3)cc2c1=O
• InChI: InChI=1S/C25H23F2N5O5S/c1-14(23(33)28-2)12-32-13-30-19-8-7-15(9-17(19)25(32)34)16-10-20(24(37-3)29-11-16)31-38(35,36)21-6-4-5-18(26)22(21)27/h4-11,13-14,31H,12H2,1-3H3,(H,28,33)
• InChIKey: VHBIBXLITPDYLU-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

The IUPAC name of 3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (CID 153048357) is 3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

What is the SMILES notation for 3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

The canonical SMILES for 3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is CNC(=O)C(C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4cccc(F)c4F)c3)cc2c1=O.

What is the InChIKey of 3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

The InChIKey is VHBIBXLITPDYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O5S/c1-14(23(33)28-2)12-32-13-30-19-8-7-15(9-17(19)25(32)34)16-10-20(24(37-3)29-11-16)31-38(35,36)21-6-4-5-18(26)22(21)27/h4-11,13-14,31H,12H2,1-3H3,(H,28,33).

What are the key properties of 3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 543.55 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-[(2,3-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 153048357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).