methyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate

C27H26FN5O3S — CID 58377165

IUPACmethyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate
SMILESCCc1nc(-c2cccc(C(=O)OC)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)s1
InChIInChI=1S/C27H26FN5O3S/c1-3-23-32-24(17-5-4-6-18(15-17)26(34)35-2)25(37-23)21-9-10-29-27(31-21)30-19-7-8-22(20(28)16-19)33-11-13-36-14-12-33/h4-10,15-16H,3,11-14H2,1-2H3,(H,29,30,31)
InChIKeyAXDOEWZNAYPCGT-UHFFFAOYSA-N
MW519.60 g/mol
LogP5.34
Rot. Bonds7

About methyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate

methyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate (PubChem CID 58377165) has the molecular formula C27H26FN5O3S and a molecular weight of 519.60 g/mol. Its IUPAC name is methyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate
PubChem CID58377165
Molecular FormulaC27H26FN5O3S
Molecular Weight519.60 g/mol
Exact Mass519.17
IUPAC Namemethyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate
SMILESCCc1nc(-c2cccc(C(=O)OC)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)s1
InChIInChI=1S/C27H26FN5O3S/c1-3-23-32-24(17-5-4-6-18(15-17)26(34)35-2)25(37-23)21-9-10-29-27(31-21)30-19-7-8-22(20(28)16-19)33-11-13-36-14-12-33/h4-10,15-16H,3,11-14H2,1-2H3,(H,29,30,31)
InChIKeyAXDOEWZNAYPCGT-UHFFFAOYSA-N
XLogP5.34
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate (CID 58377165) is methyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate is CCc1nc(-c2cccc(C(=O)OC)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)s1.
What is the InChIKey of methyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate?
The InChIKey is AXDOEWZNAYPCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3S/c1-3-23-32-24(17-5-4-6-18(15-17)26(34)35-2)25(37-23)21-9-10-29-27(31-21)30-19-7-8-22(20(28)16-19)33-11-13-36-14-12-33/h4-10,15-16H,3,11-14H2,1-2H3,(H,29,30,31).
What are the key properties of methyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate?
methyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate has a molecular weight of 519.60 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-ethyl-5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 58377165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).