6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine

C20H12Cl2F2N4S — CID 156833178

IUPAC6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine
SMILESNc1ncc2cc(-c3c(F)ccc(NSc4cc(Cl)ccc4Cl)c3F)ccc2n1
InChIInChI=1S/C20H12Cl2F2N4S/c21-12-2-3-13(22)17(8-12)29-28-16-6-4-14(23)18(19(16)24)10-1-5-15-11(7-10)9-26-20(25)27-15/h1-9,28H,(H2,25,26,27)
InChIKeyPSTLBXWMHBEMGV-UHFFFAOYSA-N
MW449.31 g/mol
LogP6.58
Rot. Bonds4

About 6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine

6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine (PubChem CID 156833178) has the molecular formula C20H12Cl2F2N4S and a molecular weight of 449.31 g/mol. Its IUPAC name is 6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine
PubChem CID156833178
Molecular FormulaC20H12Cl2F2N4S
Molecular Weight449.31 g/mol
Exact Mass448.01
IUPAC Name6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine
SMILESNc1ncc2cc(-c3c(F)ccc(NSc4cc(Cl)ccc4Cl)c3F)ccc2n1
InChIInChI=1S/C20H12Cl2F2N4S/c21-12-2-3-13(22)17(8-12)29-28-16-6-4-14(23)18(19(16)24)10-1-5-15-11(7-10)9-26-20(25)27-15/h1-9,28H,(H2,25,26,27)
InChIKeyPSTLBXWMHBEMGV-UHFFFAOYSA-N
XLogP6.58
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.31
LogP ≤ 56.58
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-[(2,4,5-trichlorophenyl)sulfanylamino]phenyl]quinazolin-2-amine
CID 156832892
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
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
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,4-dichlorobenzenesulfonamide
CID 156833076
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
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-4-methoxycyclohexane-1-sulfonamide
CID 167484153

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine?
The IUPAC name of 6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine (CID 156833178) is 6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine.
What is the SMILES notation for 6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine?
The canonical SMILES for 6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine is Nc1ncc2cc(-c3c(F)ccc(NSc4cc(Cl)ccc4Cl)c3F)ccc2n1.
What is the InChIKey of 6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine?
The InChIKey is PSTLBXWMHBEMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F2N4S/c21-12-2-3-13(22)17(8-12)29-28-16-6-4-14(23)18(19(16)24)10-1-5-15-11(7-10)9-26-20(25)27-15/h1-9,28H,(H2,25,26,27).
What are the key properties of 6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine?
6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine has a molecular weight of 449.31 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine is sourced from PubChem (CID 156833178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).