N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide

C26H18F3N5O3S — CID 118115632

IUPACN-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1cc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)c2cc1-c1cccnc1F
InChIInChI=1S/C26H18F3N5O3S/c1-37-22-13-21-18(12-17(22)16-8-5-11-30-25(16)29)26(32-14-31-21)33-24-19(27)9-10-20(23(24)28)34-38(35,36)15-6-3-2-4-7-15/h2-14,34H,1H3,(H,31,32,33)
InChIKeyLOWDCCWYAYZQIR-UHFFFAOYSA-N
MW537.52 g/mol
LogP5.66
Rot. Bonds7

About N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide

N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 118115632) has the molecular formula C26H18F3N5O3S and a molecular weight of 537.52 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID118115632
Molecular FormulaC26H18F3N5O3S
Molecular Weight537.52 g/mol
Exact Mass537.11
IUPAC NameN-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1cc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)c2cc1-c1cccnc1F
InChIInChI=1S/C26H18F3N5O3S/c1-37-22-13-21-18(12-17(22)16-8-5-11-30-25(16)29)26(32-14-31-21)33-24-19(27)9-10-20(23(24)28)34-38(35,36)15-6-3-2-4-7-15/h2-14,34H,1H3,(H,31,32,33)
InChIKeyLOWDCCWYAYZQIR-UHFFFAOYSA-N
XLogP5.66
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-Aminoquinazoline 9
CID 5330308
2-Aminoquinazoline 12
CID 5330311
2,4-difluoro-N-[2-methoxy-5-(8-methoxy-4-methylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 135197572
N-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197630
N-[5-(2-amino-4-methyl-8-propan-2-yloxyquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197693
N2-(3,4-Dimethoxyphenyl)-N4-(2-fluorophenethyl)-N6-(quinolin-6-yl)-1,3,5-triazine-2,4,6-triamine
CID 42640799
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178110
N-[5-(2-amino-4-pyridin-4-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 122178113
N-[(1R)-1-[4-[(7-methoxy-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 71583494
5-((1-(2-Fluorophenylsulfonyl)piperidin-4-yl)methoxy)quinazoline-2,4-diamine
CID 25002763
5-[[1-(2-Methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 25003115
5-[1-(Toluene-3-sulfonyl)piperidin-4-ylmethoxy]quinazoline-2,4-diamine
CID 25003116

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide (CID 118115632) is N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide is COc1cc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)c2cc1-c1cccnc1F.
What is the InChIKey of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is LOWDCCWYAYZQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O3S/c1-37-22-13-21-18(12-17(22)16-8-5-11-30-25(16)29)26(32-14-31-21)33-24-19(27)9-10-20(23(24)28)34-38(35,36)15-6-3-2-4-7-15/h2-14,34H,1H3,(H,31,32,33).
What are the key properties of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide?
N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 537.52 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 118115632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).