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

C26H23FN6O5S — CID 147580701

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

(2R)-3-[6-[5-[(3-cyano-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (PubChem CID 147580701) has the molecular formula C26H23FN6O5S and a molecular weight of 550.57 g/mol. Its IUPAC name is (2R)-3-[6-[5-[(3-cyano-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: (2R)-3-[6-[5-[(3-cyano-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
• PubChem CID: 147580701
• Molecular Formula: C26H23FN6O5S
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.14
• IUPAC Name: (2R)-3-[6-[5-[(3-cyano-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)c(C#N)c4)c3)cc2c1=O
• InChI: InChI=1S/C26H23FN6O5S/c1-15(24(34)29-2)13-33-14-31-22-7-4-16(9-20(22)26(33)35)18-10-23(25(38-3)30-12-18)32-39(36,37)19-5-6-21(27)17(8-19)11-28/h4-10,12,14-15,32H,13H2,1-3H3,(H,29,34)/t15-/m1/s1
• InChIKey: FWJBKTBCRCOKSO-OAHLLOKOSA-N
• XLogP: 2.66
• TPSA: 156.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[6-[5-[(3-cyano-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (CID 147580701) is (2R)-3-[6-[5-[(3-cyano-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

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

The canonical SMILES for (2R)-3-[6-[5-[(3-cyano-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)c(C#N)c4)c3)cc2c1=O.

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

The InChIKey is FWJBKTBCRCOKSO-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H23FN6O5S/c1-15(24(34)29-2)13-33-14-31-22-7-4-16(9-20(22)26(33)35)18-10-23(25(38-3)30-12-18)32-39(36,37)19-5-6-21(27)17(8-19)11-28/h4-10,12,14-15,32H,13H2,1-3H3,(H,29,34)/t15-/m1/s1.

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

(2R)-3-[6-[5-[(3-cyano-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 550.57 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[6-[5-[(3-cyano-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 147580701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).