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

C25H24FN5O5S — CID 152946077

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

(2S)-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (PubChem CID 152946077) has the molecular formula C25H24FN5O5S and a molecular weight of 525.56 g/mol. Its IUPAC name is (2S)-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: (2S)-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
• PubChem CID: 152946077
• Molecular Formula: C25H24FN5O5S
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.15
• IUPAC Name: (2S)-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
• SMILES: CNC(=O)[C@@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2c1=O
• InChI: InChI=1S/C25H24FN5O5S/c1-15(23(32)27-2)13-31-14-29-21-9-4-16(10-20(21)25(31)33)17-11-22(24(36-3)28-12-17)30-37(34,35)19-7-5-18(26)6-8-19/h4-12,14-15,30H,13H2,1-3H3,(H,27,32)/t15-/m0/s1
• InChIKey: UNTXHOZGWGWMBB-HNNXBMFYSA-N
• XLogP: 2.79
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (CID 152946077) is (2S)-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

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

The canonical SMILES for (2S)-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is CNC(=O)[C@@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2c1=O.

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

The InChIKey is UNTXHOZGWGWMBB-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24FN5O5S/c1-15(23(32)27-2)13-31-14-29-21-9-4-16(10-20(21)25(31)33)17-11-22(24(36-3)28-12-17)30-37(34,35)19-7-5-18(26)6-8-19/h4-12,14-15,30H,13H2,1-3H3,(H,27,32)/t15-/m0/s1.

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

(2S)-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 525.56 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 152946077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).