6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane

C23H21F3N4S — CID 156833105

IUPAC6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane
SMILESCC.Cc1ccc(SNc2ccc(F)c(-c3ccc4nc(N)ncc4c3)c2F)cc1F
InChIInChI=1S/C21H15F3N4S.C2H6/c1-11-2-4-14(9-16(11)23)29-28-18-7-5-15(22)19(20(18)24)12-3-6-17-13(8-12)10-26-21(25)27-17;1-2/h2-10,28H,1H3,(H2,25,26,27);1-2H3
InChIKeyGCQSWQSZOJAWQG-UHFFFAOYSA-N
MW442.51 g/mol
LogP6.75
Rot. Bonds4

About 6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane

6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane (PubChem CID 156833105) has the molecular formula C23H21F3N4S and a molecular weight of 442.51 g/mol. Its IUPAC name is 6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane.

Molecular Properties

Compound Name6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane
PubChem CID156833105
Molecular FormulaC23H21F3N4S
Molecular Weight442.51 g/mol
Exact Mass442.14
IUPAC Name6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane
SMILESCC.Cc1ccc(SNc2ccc(F)c(-c3ccc4nc(N)ncc4c3)c2F)cc1F
InChIInChI=1S/C21H15F3N4S.C2H6/c1-11-2-4-14(9-16(11)23)29-28-18-7-5-15(22)19(20(18)24)12-3-6-17-13(8-12)10-26-21(25)27-17;1-2/h2-10,28H,1H3,(H2,25,26,27);1-2H3
InChIKeyGCQSWQSZOJAWQG-UHFFFAOYSA-N
XLogP6.75
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine
CID 156833423
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
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3-chloro-4-methylbenzenesulfonamide
CID 156833311
2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane
CID 156833126
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]-4-methoxycyclohexane-1-sulfonamide
CID 167484153
2,4-difluoro-3-(2-methylquinazolin-6-yl)aniline;ethane
CID 156832886
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]piperidine-4-sulfonamide
CID 167484148
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
CID 176863733
2,4-difluoro-3-(2-methylquinazolin-6-yl)aniline
CID 156832887

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane?
The IUPAC name of 6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane (CID 156833105) is 6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane.
What is the SMILES notation for 6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane?
The canonical SMILES for 6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane is CC.Cc1ccc(SNc2ccc(F)c(-c3ccc4nc(N)ncc4c3)c2F)cc1F.
What is the InChIKey of 6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane?
The InChIKey is GCQSWQSZOJAWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4S.C2H6/c1-11-2-4-14(9-16(11)23)29-28-18-7-5-15(22)19(20(18)24)12-3-6-17-13(8-12)10-26-21(25)27-17;1-2/h2-10,28H,1H3,(H2,25,26,27);1-2H3.
What are the key properties of 6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane?
6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane has a molecular weight of 442.51 g/mol, XLogP of 6.75, 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-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane is sourced from PubChem (CID 156833105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).