N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine

C25H24FN3O2S — CID 3592300

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
SMILESCOc1ccc(CCNc2nc(SCc3ccccc3F)nc3ccccc23)cc1OC
InChIInChI=1S/C25H24FN3O2S/c1-30-22-12-11-17(15-23(22)31-2)13-14-27-24-19-8-4-6-10-21(19)28-25(29-24)32-16-18-7-3-5-9-20(18)26/h3-12,15H,13-14,16H2,1-2H3,(H,27,28,29)
InChIKeyQFHJLPIUDCLHGO-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.73
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine (PubChem CID 3592300) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
PubChem CID3592300
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
SMILESCOc1ccc(CCNc2nc(SCc3ccccc3F)nc3ccccc23)cc1OC
InChIInChI=1S/C25H24FN3O2S/c1-30-22-12-11-17(15-23(22)31-2)13-14-27-24-19-8-4-6-10-21(19)28-25(29-24)32-16-18-7-3-5-9-20(18)26/h3-12,15H,13-14,16H2,1-2H3,(H,27,28,29)
InChIKeyQFHJLPIUDCLHGO-UHFFFAOYSA-N
XLogP5.73
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine (CID 3592300) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine is COc1ccc(CCNc2nc(SCc3ccccc3F)nc3ccccc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine?
The InChIKey is QFHJLPIUDCLHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-30-22-12-11-17(15-23(22)31-2)13-14-27-24-19-8-4-6-10-21(19)28-25(29-24)32-16-18-7-3-5-9-20(18)26/h3-12,15H,13-14,16H2,1-2H3,(H,27,28,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine has a molecular weight of 449.55 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine is sourced from PubChem (CID 3592300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).