6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine

C21H16F2N4S — CID 156833423

IUPAC6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine
SMILESCc1cccc(SNc2ccc(F)c(-c3ccc4nc(N)ncc4c3)c2F)c1
InChIInChI=1S/C21H16F2N4S/c1-12-3-2-4-15(9-12)28-27-18-8-6-16(22)19(20(18)23)13-5-7-17-14(10-13)11-25-21(24)26-17/h2-11,27H,1H3,(H2,24,25,26)
InChIKeyWANLMCANUOMNLY-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.58
Rot. Bonds4

About 6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine

6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine (PubChem CID 156833423) has the molecular formula C21H16F2N4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine
PubChem CID156833423
Molecular FormulaC21H16F2N4S
Molecular Weight394.45 g/mol
Exact Mass394.11
IUPAC Name6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine
SMILESCc1cccc(SNc2ccc(F)c(-c3ccc4nc(N)ncc4c3)c2F)c1
InChIInChI=1S/C21H16F2N4S/c1-12-3-2-4-15(9-12)28-27-18-8-6-16(22)19(20(18)23)13-5-7-17-14(10-13)11-25-21(24)26-17/h2-11,27H,1H3,(H2,24,25,26)
InChIKeyWANLMCANUOMNLY-UHFFFAOYSA-N
XLogP5.58
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane
CID 156833105
6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine
CID 156832892
6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine
CID 156833178
6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2-fluorophenyl]quinazolin-2-amine
CID 156832923
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide
CID 156833222
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,4-dichlorobenzenesulfonamide
CID 156833076
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
CID 176863733
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3-chloro-4-methylbenzenesulfonamide
CID 156833311
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide
CID 167484153
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]piperidine-4-sulfonamide
CID 167484148
2,4-difluoro-3-(2-methylquinazolin-6-yl)aniline
CID 156832887
1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 169156239

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine?
The IUPAC name of 6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine (CID 156833423) is 6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine?
The canonical SMILES for 6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine is Cc1cccc(SNc2ccc(F)c(-c3ccc4nc(N)ncc4c3)c2F)c1.
What is the InChIKey of 6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine?
The InChIKey is WANLMCANUOMNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4S/c1-12-3-2-4-15(9-12)28-27-18-8-6-16(22)19(20(18)23)13-5-7-17-14(10-13)11-25-21(24)26-17/h2-11,27H,1H3,(H2,24,25,26).
What are the key properties of 6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine?
6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine has a molecular weight of 394.45 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine is sourced from PubChem (CID 156833423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).