2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one

C26H30FN5O2S — CID 121408850

IUPAC2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
SMILESCc1cc(F)ccc1Nc1ncc(C)c(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1
InChIInChI=1S/C26H30FN5O2S/c1-16-13-18(27)5-6-20(16)29-25-28-15-17(2)22(30-25)21-14-19-23(35-21)26(3,4)32(24(19)33)8-7-31-9-11-34-12-10-31/h5-6,13-15H,7-12H2,1-4H3,(H,28,29,30)
InChIKeyKKDFWSSNHZAUFD-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.73
Rot. Bonds6

About 2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one

2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one (PubChem CID 121408850) has the molecular formula C26H30FN5O2S and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one.

Molecular Properties

Compound Name2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
PubChem CID121408850
Molecular FormulaC26H30FN5O2S
Molecular Weight495.62 g/mol
Exact Mass495.21
IUPAC Name2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
SMILESCc1cc(F)ccc1Nc1ncc(C)c(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1
InChIInChI=1S/C26H30FN5O2S/c1-16-13-18(27)5-6-20(16)29-25-28-15-17(2)22(30-25)21-14-19-23(35-21)26(3,4)32(24(19)33)8-7-31-9-11-34-12-10-31/h5-6,13-15H,7-12H2,1-4H3,(H,28,29,30)
InChIKeyKKDFWSSNHZAUFD-UHFFFAOYSA-N
XLogP4.73
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
The IUPAC name of 2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one (CID 121408850) is 2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one.
What is the SMILES notation for 2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
The canonical SMILES for 2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one is Cc1cc(F)ccc1Nc1ncc(C)c(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1.
What is the InChIKey of 2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
The InChIKey is KKDFWSSNHZAUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2S/c1-16-13-18(27)5-6-20(16)29-25-28-15-17(2)22(30-25)21-14-19-23(35-21)26(3,4)32(24(19)33)8-7-31-9-11-34-12-10-31/h5-6,13-15H,7-12H2,1-4H3,(H,28,29,30).
What are the key properties of 2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one has a molecular weight of 495.62 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 121408850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).