(2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide

C24H29FN4O5S — CID 158790807

About (2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide

(2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide (PubChem CID 158790807) has the molecular formula C24H29FN4O5S and a molecular weight of 504.58 g/mol. Its IUPAC name is (2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: (2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
• PubChem CID: 158790807
• Molecular Formula: C24H29FN4O5S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.18
• IUPAC Name: (2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
• SMILES: CNC(=O)[C@@](C)(CCn1cnc2cc(-c3ccc(CN(C)OC)cc3F)ccc2c1=O)S(C)(=O)=O
• InChI: InChI=1S/C24H29FN4O5S/c1-24(23(31)26-2,35(5,32)33)10-11-29-15-27-21-13-17(7-9-19(21)22(29)30)18-8-6-16(12-20(18)25)14-28(3)34-4/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,26,31)/t24-/m1/s1
• InChIKey: ISGFGFLUKAJERT-XMMPIXPASA-N
• XLogP: 2.14
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?

The IUPAC name of (2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide (CID 158790807) is (2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide.

What is the SMILES notation for (2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?

The canonical SMILES for (2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide is CNC(=O)[C@@](C)(CCn1cnc2cc(-c3ccc(CN(C)OC)cc3F)ccc2c1=O)S(C)(=O)=O.

What is the InChIKey of (2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?

The InChIKey is ISGFGFLUKAJERT-XMMPIXPASA-N. The full InChI is InChI=1S/C24H29FN4O5S/c1-24(23(31)26-2,35(5,32)33)10-11-29-15-27-21-13-17(7-9-19(21)22(29)30)18-8-6-16(12-20(18)25)14-28(3)34-4/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,26,31)/t24-/m1/s1.

What are the key properties of (2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide?

(2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide has a molecular weight of 504.58 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 158790807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).