N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide

C27H20N6O4S — CID 57405149

IUPACN-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C27H20N6O4S/c1-37-25-24(32-38(35,36)21-10-7-17(15-28)8-11-21)14-19(16-30-25)18-9-12-23-22(13-18)26(34)33(27(29)31-23)20-5-3-2-4-6-20/h2-14,16,32H,1H3,(H2,29,31)
InChIKeyDSQJVZCCWLGHTH-UHFFFAOYSA-N
MW524.56 g/mol
LogP3.71
Rot. Bonds6

About N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide

N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide (PubChem CID 57405149) has the molecular formula C27H20N6O4S and a molecular weight of 524.56 g/mol. Its IUPAC name is N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide
PubChem CID57405149
Molecular FormulaC27H20N6O4S
Molecular Weight524.56 g/mol
Exact Mass524.13
IUPAC NameN-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C27H20N6O4S/c1-37-25-24(32-38(35,36)21-10-7-17(15-28)8-11-21)14-19(16-30-25)18-9-12-23-22(13-18)26(34)33(27(29)31-23)20-5-3-2-4-6-20/h2-14,16,32H,1H3,(H2,29,31)
InChIKeyDSQJVZCCWLGHTH-UHFFFAOYSA-N
XLogP3.71
TPSA152.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide?
The IUPAC name of N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide (CID 57405149) is N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide?
The InChIKey is DSQJVZCCWLGHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O4S/c1-37-25-24(32-38(35,36)21-10-7-17(15-28)8-11-21)14-19(16-30-25)18-9-12-23-22(13-18)26(34)33(27(29)31-23)20-5-3-2-4-6-20/h2-14,16,32H,1H3,(H2,29,31).
What are the key properties of N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide?
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide has a molecular weight of 524.56 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide is sourced from PubChem (CID 57405149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).