[4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride

C20H18Cl2FN5O2S — CID 18967681

IUPAC[4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride
SMILESCC(=O)Oc1ccc2ncnc(Nc3ccc(Sc4nccn4C)c(F)c3)c2c1.Cl.Cl
InChIInChI=1S/C20H16FN5O2S.2ClH/c1-12(27)28-14-4-5-17-15(10-14)19(24-11-23-17)25-13-3-6-18(16(21)9-13)29-20-22-7-8-26(20)2;;/h3-11H,1-2H3,(H,23,24,25);2*1H
InChIKeyXXSHMTARPCRNIN-UHFFFAOYSA-N
MW482.37 g/mol
LogP5.17
Rot. Bonds5

About [4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride

[4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride (PubChem CID 18967681) has the molecular formula C20H18Cl2FN5O2S and a molecular weight of 482.37 g/mol. Its IUPAC name is [4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride.

Molecular Properties

Compound Name[4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride
PubChem CID18967681
Molecular FormulaC20H18Cl2FN5O2S
Molecular Weight482.37 g/mol
Exact Mass481.05
IUPAC Name[4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride
SMILESCC(=O)Oc1ccc2ncnc(Nc3ccc(Sc4nccn4C)c(F)c3)c2c1.Cl.Cl
InChIInChI=1S/C20H16FN5O2S.2ClH/c1-12(27)28-14-4-5-17-15(10-14)19(24-11-23-17)25-13-3-6-18(16(21)9-13)29-20-22-7-8-26(20)2;;/h3-11H,1-2H3,(H,23,24,25);2*1H
InChIKeyXXSHMTARPCRNIN-UHFFFAOYSA-N
XLogP5.17
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride?
The IUPAC name of [4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride (CID 18967681) is [4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride.
What is the SMILES notation for [4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride?
The canonical SMILES for [4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride is CC(=O)Oc1ccc2ncnc(Nc3ccc(Sc4nccn4C)c(F)c3)c2c1.Cl.Cl.
What is the InChIKey of [4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride?
The InChIKey is XXSHMTARPCRNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S.2ClH/c1-12(27)28-14-4-5-17-15(10-14)19(24-11-23-17)25-13-3-6-18(16(21)9-13)29-20-22-7-8-26(20)2;;/h3-11H,1-2H3,(H,23,24,25);2*1H.
What are the key properties of [4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride?
[4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride has a molecular weight of 482.37 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinazolin-6-yl] acetate;dihydrochloride is sourced from PubChem (CID 18967681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).