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

C27H23N5O4S — CID 67982535

IUPACN-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-methylbenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H23N5O4S/c1-17-8-11-21(12-9-17)37(34,35)31-24-15-19(16-29-25(24)36-2)18-10-13-23-22(14-18)26(33)32(27(28)30-23)20-6-4-3-5-7-20/h3-16,31H,1-2H3,(H2,28,30)
InChIKeyKPSCRRYRKLTTAD-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.15
Rot. Bonds6

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

N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-methylbenzenesulfonamide (PubChem CID 67982535) has the molecular formula C27H23N5O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-methylbenzenesulfonamide
PubChem CID67982535
Molecular FormulaC27H23N5O4S
Molecular Weight513.58 g/mol
Exact Mass513.15
IUPAC NameN-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-methylbenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H23N5O4S/c1-17-8-11-21(12-9-17)37(34,35)31-24-15-19(16-29-25(24)36-2)18-10-13-23-22(14-18)26(33)32(27(28)30-23)20-6-4-3-5-7-20/h3-16,31H,1-2H3,(H2,28,30)
InChIKeyKPSCRRYRKLTTAD-UHFFFAOYSA-N
XLogP4.15
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-methylbenzenesulfonamide?
The IUPAC name of N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-methylbenzenesulfonamide (CID 67982535) is N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-methylbenzenesulfonamide is COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-methylbenzenesulfonamide?
The InChIKey is KPSCRRYRKLTTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S/c1-17-8-11-21(12-9-17)37(34,35)31-24-15-19(16-29-25(24)36-2)18-10-13-23-22(14-18)26(33)32(27(28)30-23)20-6-4-3-5-7-20/h3-16,31H,1-2H3,(H2,28,30).
What are the key properties of N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-methylbenzenesulfonamide?
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-4-methylbenzenesulfonamide has a molecular weight of 513.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylbenzenesulfonamide is sourced from PubChem (CID 67982535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).