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

C25H27F2N5O2S — CID 121408835

IUPAC2-[2-(2,4-difluoroanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
SMILESCc1cnc(Nc2ccc(F)cc2F)nc1-c1cc2c(s1)C(C)(C)N(CCN1CCOCC1)C2=O
InChIInChI=1S/C25H27F2N5O2S/c1-15-14-28-24(29-19-5-4-16(26)12-18(19)27)30-21(15)20-13-17-22(35-20)25(2,3)32(23(17)33)7-6-31-8-10-34-11-9-31/h4-5,12-14H,6-11H2,1-3H3,(H,28,29,30)
InChIKeyQRHNVHRDFQXTRN-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.56
Rot. Bonds6

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

2-[2-(2,4-difluoroanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one (PubChem CID 121408835) has the molecular formula C25H27F2N5O2S and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[2-(2,4-difluoroanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one.

Molecular Properties

Compound Name2-[2-(2,4-difluoroanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
PubChem CID121408835
Molecular FormulaC25H27F2N5O2S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC Name2-[2-(2,4-difluoroanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
SMILESCc1cnc(Nc2ccc(F)cc2F)nc1-c1cc2c(s1)C(C)(C)N(CCN1CCOCC1)C2=O
InChIInChI=1S/C25H27F2N5O2S/c1-15-14-28-24(29-19-5-4-16(26)12-18(19)27)30-21(15)20-13-17-22(35-20)25(2,3)32(23(17)33)7-6-31-8-10-34-11-9-31/h4-5,12-14H,6-11H2,1-3H3,(H,28,29,30)
InChIKeyQRHNVHRDFQXTRN-UHFFFAOYSA-N
XLogP4.56
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluoroanilino)-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-(2,4-difluoroanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one (CID 121408835) is 2-[2-(2,4-difluoroanilino)-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-(2,4-difluoroanilino)-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-(2,4-difluoroanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one is Cc1cnc(Nc2ccc(F)cc2F)nc1-c1cc2c(s1)C(C)(C)N(CCN1CCOCC1)C2=O.
What is the InChIKey of 2-[2-(2,4-difluoroanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
The InChIKey is QRHNVHRDFQXTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2S/c1-15-14-28-24(29-19-5-4-16(26)12-18(19)27)30-21(15)20-13-17-22(35-20)25(2,3)32(23(17)33)7-6-31-8-10-34-11-9-31/h4-5,12-14H,6-11H2,1-3H3,(H,28,29,30).
What are the key properties of 2-[2-(2,4-difluoroanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
2-[2-(2,4-difluoroanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one has a molecular weight of 499.59 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluoroanilino)-5-methylpyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 121408835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).