5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one

C26H32FN5O2S — CID 138700205

IUPAC5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one
SMILESCCN(CCO)CCN1C(=O)c2cc(-c3nc(Nc4ccc(F)cc4C)ncc3C)sc2C1(C)C
InChIInChI=1S/C26H32FN5O2S/c1-6-31(11-12-33)9-10-32-24(34)19-14-21(35-23(19)26(32,4)5)22-17(3)15-28-25(30-22)29-20-8-7-18(27)13-16(20)2/h7-8,13-15,33H,6,9-12H2,1-5H3,(H,28,29,30)
InChIKeyOXQGWGMCIQMPCK-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.71
Rot. Bonds9

About 5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one

5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one (PubChem CID 138700205) has the molecular formula C26H32FN5O2S and a molecular weight of 497.64 g/mol. Its IUPAC name is 5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one.

Molecular Properties

Compound Name5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one
PubChem CID138700205
Molecular FormulaC26H32FN5O2S
Molecular Weight497.64 g/mol
Exact Mass497.23
IUPAC Name5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one
SMILESCCN(CCO)CCN1C(=O)c2cc(-c3nc(Nc4ccc(F)cc4C)ncc3C)sc2C1(C)C
InChIInChI=1S/C26H32FN5O2S/c1-6-31(11-12-33)9-10-32-24(34)19-14-21(35-23(19)26(32,4)5)22-17(3)15-28-25(30-22)29-20-8-7-18(27)13-16(20)2/h7-8,13-15,33H,6,9-12H2,1-5H3,(H,28,29,30)
InChIKeyOXQGWGMCIQMPCK-UHFFFAOYSA-N
XLogP4.71
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one?
The IUPAC name of 5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one (CID 138700205) is 5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one.
What is the SMILES notation for 5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one?
The canonical SMILES for 5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one is CCN(CCO)CCN1C(=O)c2cc(-c3nc(Nc4ccc(F)cc4C)ncc3C)sc2C1(C)C.
What is the InChIKey of 5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one?
The InChIKey is OXQGWGMCIQMPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2S/c1-6-31(11-12-33)9-10-32-24(34)19-14-21(35-23(19)26(32,4)5)22-17(3)15-28-25(30-22)29-20-8-7-18(27)13-16(20)2/h7-8,13-15,33H,6,9-12H2,1-5H3,(H,28,29,30).
What are the key properties of 5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one?
5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one has a molecular weight of 497.64 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 138700205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).