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

C25H18F2N6O3S — CID 57407079

IUPACN-[2-amino-5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESNc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H18F2N6O3S/c26-16-7-9-22(19(27)12-16)37(35,36)32-21-11-15(13-30-23(21)28)14-6-8-20-18(10-14)24(34)33(25(29)31-20)17-4-2-1-3-5-17/h1-13,32H,(H2,28,30)(H2,29,31)
InChIKeyCLOKBSMLMXZYDH-UHFFFAOYSA-N
MW520.52 g/mol
LogP3.69
Rot. Bonds5

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

N-[2-amino-5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 57407079) has the molecular formula C25H18F2N6O3S and a molecular weight of 520.52 g/mol. Its IUPAC name is N-[2-amino-5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-amino-5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID57407079
Molecular FormulaC25H18F2N6O3S
Molecular Weight520.52 g/mol
Exact Mass520.11
IUPAC NameN-[2-amino-5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESNc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H18F2N6O3S/c26-16-7-9-22(19(27)12-16)37(35,36)32-21-11-15(13-30-23(21)28)14-6-8-20-18(10-14)24(34)33(25(29)31-20)17-4-2-1-3-5-17/h1-13,32H,(H2,28,30)(H2,29,31)
InChIKeyCLOKBSMLMXZYDH-UHFFFAOYSA-N
XLogP3.69
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-amino-5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 57407079) is N-[2-amino-5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-amino-5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-amino-5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide is Nc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[2-amino-5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is CLOKBSMLMXZYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O3S/c26-16-7-9-22(19(27)12-16)37(35,36)32-21-11-15(13-30-23(21)28)14-6-8-20-18(10-14)24(34)33(25(29)31-20)17-4-2-1-3-5-17/h1-13,32H,(H2,28,30)(H2,29,31).
What are the key properties of N-[2-amino-5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-amino-5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 520.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 57407079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).