5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine

C22H22FN5O2S — CID 57433313

IUPAC5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine
SMILESCN(C)CCOc1cccc2ncnc(Nc3ccc(OCc4cncs4)c(F)c3)c12
InChIInChI=1S/C22H22FN5O2S/c1-28(2)8-9-29-20-5-3-4-18-21(20)22(26-13-25-18)27-15-6-7-19(17(23)10-15)30-12-16-11-24-14-31-16/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,25,26,27)
InChIKeyPLARICIMQAJCPS-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.49
Rot. Bonds9

About 5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine

5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine (PubChem CID 57433313) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine
PubChem CID57433313
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine
SMILESCN(C)CCOc1cccc2ncnc(Nc3ccc(OCc4cncs4)c(F)c3)c12
InChIInChI=1S/C22H22FN5O2S/c1-28(2)8-9-29-20-5-3-4-18-21(20)22(26-13-25-18)27-15-6-7-19(17(23)10-15)30-12-16-11-24-14-31-16/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,25,26,27)
InChIKeyPLARICIMQAJCPS-UHFFFAOYSA-N
XLogP4.49
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine?
The IUPAC name of 5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine (CID 57433313) is 5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for 5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine is CN(C)CCOc1cccc2ncnc(Nc3ccc(OCc4cncs4)c(F)c3)c12.
What is the InChIKey of 5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine?
The InChIKey is PLARICIMQAJCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-28(2)8-9-29-20-5-3-4-18-21(20)22(26-13-25-18)27-15-6-7-19(17(23)10-15)30-12-16-11-24-14-31-16/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,25,26,27).
What are the key properties of 5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine?
5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine has a molecular weight of 439.52 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 57433313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).