6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine

C20H11Cl3F2N4S — CID 156832892

IUPAC6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine
SMILESNc1ncc2cc(-c3c(F)ccc(NSc4cc(Cl)c(Cl)cc4Cl)c3F)ccc2n1
InChIInChI=1S/C20H11Cl3F2N4S/c21-11-6-13(23)17(7-12(11)22)30-29-16-4-2-14(24)18(19(16)25)9-1-3-15-10(5-9)8-27-20(26)28-15/h1-8,29H,(H2,26,27,28)
InChIKeyREAYTBTULMFGQH-UHFFFAOYSA-N
MW483.76 g/mol
LogP7.24
Rot. Bonds4

About 6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine

6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine (PubChem CID 156832892) has the molecular formula C20H11Cl3F2N4S and a molecular weight of 483.76 g/mol. Its IUPAC name is 6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine
PubChem CID156832892
Molecular FormulaC20H11Cl3F2N4S
Molecular Weight483.76 g/mol
Exact Mass481.97
IUPAC Name6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine
SMILESNc1ncc2cc(-c3c(F)ccc(NSc4cc(Cl)c(Cl)cc4Cl)c3F)ccc2n1
InChIInChI=1S/C20H11Cl3F2N4S/c21-11-6-13(23)17(7-12(11)22)30-29-16-4-2-14(24)18(19(16)25)9-1-3-15-10(5-9)8-27-20(26)28-15/h1-8,29H,(H2,26,27,28)
InChIKeyREAYTBTULMFGQH-UHFFFAOYSA-N
XLogP7.24
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.76
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine
CID 156833178
6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane
CID 156833105
6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine
CID 156833423
6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2-fluorophenyl]quinazolin-2-amine
CID 156832923
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,4-dichlorobenzenesulfonamide
CID 156833076
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide
CID 156833222
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3-chloro-4-methylbenzenesulfonamide
CID 156833311
7-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]isoquinolin-3-amine
CID 156833388
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine
CID 169156170
(2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol
CID 168723972
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]piperidine-4-sulfonamide
CID 167484148
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine
CID 169156237

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine?
The IUPAC name of 6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine (CID 156832892) is 6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine?
The canonical SMILES for 6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine is Nc1ncc2cc(-c3c(F)ccc(NSc4cc(Cl)c(Cl)cc4Cl)c3F)ccc2n1.
What is the InChIKey of 6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine?
The InChIKey is REAYTBTULMFGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl3F2N4S/c21-11-6-13(23)17(7-12(11)22)30-29-16-4-2-14(24)18(19(16)25)9-1-3-15-10(5-9)8-27-20(26)28-15/h1-8,29H,(H2,26,27,28).
What are the key properties of 6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine?
6-[2,6-difluoro-3-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine has a molecular weight of 483.76 g/mol, XLogP of 7.24, 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-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine is sourced from PubChem (CID 156832892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).