2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one

C27H19F2N5O3S — CID 123879083

IUPAC2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1/N=C/S(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H19F2N5O3S/c1-37-25-23(32-15-38(36)24-10-8-18(28)13-21(24)29)12-17(14-31-25)16-7-9-22-20(11-16)26(35)34(27(30)33-22)19-5-3-2-4-6-19/h2-15H,1H3,(H2,30,33)/b32-15+
InChIKeyXRRSBKCIIAZHQL-VWJSQJICSA-N
MW531.54 g/mol
LogP4.78
Rot. Bonds6

About 2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one

2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one (PubChem CID 123879083) has the molecular formula C27H19F2N5O3S and a molecular weight of 531.54 g/mol. Its IUPAC name is 2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one
PubChem CID123879083
Molecular FormulaC27H19F2N5O3S
Molecular Weight531.54 g/mol
Exact Mass531.12
IUPAC Name2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1/N=C/S(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H19F2N5O3S/c1-37-25-23(32-15-38(36)24-10-8-18(28)13-21(24)29)12-17(14-31-25)16-7-9-22-20(11-16)26(35)34(27(30)33-22)19-5-3-2-4-6-19/h2-15H,1H3,(H2,30,33)/b32-15+
InChIKeyXRRSBKCIIAZHQL-VWJSQJICSA-N
XLogP4.78
TPSA112.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-6-(5,6-dimethoxy-3-pyridinyl)-3-phenylquinazolin-4-one
CID 67982499
N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 57406339
2-amino-6-[6-methoxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-3-phenylquinazolin-4-one
CID 67982263
2-amino-6-[5-(2,4-dimethyl-1,2,4-oxadiazolidin-3-yl)-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one
CID 123312166
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]thiophene-2-sulfonamide
CID 57405317
5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-(1-imino-3-methyliminopropan-2-yl)-2-methoxypyridine-3-sulfonamide
CID 123757985
5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-benzyl-2-methoxy-N-methylpyridine-3-sulfonamide;formic acid
CID 67981438
N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 57406167
N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 57406700
5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
CID 67985545
N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123650636
2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one
CID 67982585

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one (CID 123879083) is 2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one is COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1/N=C/S(=O)c1ccc(F)cc1F.
What is the InChIKey of 2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one?
The InChIKey is XRRSBKCIIAZHQL-VWJSQJICSA-N. The full InChI is InChI=1S/C27H19F2N5O3S/c1-37-25-23(32-15-38(36)24-10-8-18(28)13-21(24)29)12-17(14-31-25)16-7-9-22-20(11-16)26(35)34(27(30)33-22)19-5-3-2-4-6-19/h2-15H,1H3,(H2,30,33)/b32-15+.
What are the key properties of 2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one?
2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one has a molecular weight of 531.54 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[5-[(2,4-difluorophenyl)sulfinylmethylideneamino]-6-methoxy-3-pyridinyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 123879083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).