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

C24H25F2N5O2S — CID 121408799

IUPAC2-[2-(2,4-difluoroanilino)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
SMILESCC1(C)c2sc(-c3ccnc(Nc4ccc(F)cc4F)n3)cc2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C24H25F2N5O2S/c1-24(2)21-16(22(32)31(24)8-7-30-9-11-33-12-10-30)14-20(34-21)19-5-6-27-23(29-19)28-18-4-3-15(25)13-17(18)26/h3-6,13-14H,7-12H2,1-2H3,(H,27,28,29)
InChIKeyGQRMKNXLIBCAMK-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.25
Rot. Bonds6

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

2-[2-(2,4-difluoroanilino)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one (PubChem CID 121408799) has the molecular formula C24H25F2N5O2S and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[2-(2,4-difluoroanilino)pyrimidin-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)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
PubChem CID121408799
Molecular FormulaC24H25F2N5O2S
Molecular Weight485.56 g/mol
Exact Mass485.17
IUPAC Name2-[2-(2,4-difluoroanilino)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
SMILESCC1(C)c2sc(-c3ccnc(Nc4ccc(F)cc4F)n3)cc2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C24H25F2N5O2S/c1-24(2)21-16(22(32)31(24)8-7-30-9-11-33-12-10-30)14-20(34-21)19-5-6-27-23(29-19)28-18-4-3-15(25)13-17(18)26/h3-6,13-14H,7-12H2,1-2H3,(H,27,28,29)
InChIKeyGQRMKNXLIBCAMK-UHFFFAOYSA-N
XLogP4.25
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluoroanilino)pyrimidin-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)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one (CID 121408799) is 2-[2-(2,4-difluoroanilino)pyrimidin-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)pyrimidin-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)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one is CC1(C)c2sc(-c3ccnc(Nc4ccc(F)cc4F)n3)cc2C(=O)N1CCN1CCOCC1.
What is the InChIKey of 2-[2-(2,4-difluoroanilino)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
The InChIKey is GQRMKNXLIBCAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O2S/c1-24(2)21-16(22(32)31(24)8-7-30-9-11-33-12-10-30)14-20(34-21)19-5-6-27-23(29-19)28-18-4-3-15(25)13-17(18)26/h3-6,13-14H,7-12H2,1-2H3,(H,27,28,29).
What are the key properties of 2-[2-(2,4-difluoroanilino)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one?
2-[2-(2,4-difluoroanilino)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one has a molecular weight of 485.56 g/mol, XLogP of 4.25, 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)pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 121408799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).