N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C31H26F2N6O6S — CID 57406167

About N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 57406167) has the molecular formula C31H26F2N6O6S and a molecular weight of 648.65 g/mol. Its IUPAC name is N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 57406167
• Molecular Formula: C31H26F2N6O6S
• Molecular Weight: 648.65 g/mol
• Exact Mass: 648.16
• IUPAC Name: N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: COc1ncc(-c2ccc3nc(N)n(-c4cccc(C(=O)N5CCOCC5)c4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C31H26F2N6O6S/c1-44-28-26(37-46(42,43)27-8-6-21(32)16-24(27)33)15-20(17-35-28)18-5-7-25-23(14-18)30(41)39(31(34)36-25)22-4-2-3-19(13-22)29(40)38-9-11-45-12-10-38/h2-8,13-17,37H,9-12H2,1H3,(H2,34,36)
• InChIKey: HZQDVVZMQVXBBK-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 158.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.65
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 57406167) is N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)n(-c4cccc(C(=O)N5CCOCC5)c4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is HZQDVVZMQVXBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N6O6S/c1-44-28-26(37-46(42,43)27-8-6-21(32)16-24(27)33)15-20(17-35-28)18-5-7-25-23(14-18)30(41)39(31(34)36-25)22-4-2-3-19(13-22)29(40)38-9-11-45-12-10-38/h2-8,13-17,37H,9-12H2,1H3,(H2,34,36).

What are the key properties of N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 648.65 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 57406167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).