7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one

C24H25F2N5OS — CID 136999881

IUPAC7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-c3ccc4c(c3)ncn4C3CCCCC3)sc(N3CCC(F)(F)CC3)c12
InChIInChI=1S/C24H25F2N5OS/c25-24(26)8-10-30(11-9-24)23-19-20(27-13-28-22(19)32)21(33-23)15-6-7-18-17(12-15)29-14-31(18)16-4-2-1-3-5-16/h6-7,12-14,16H,1-5,8-11H2,(H,27,28,32)
InChIKeyCSYRHASHUOHSHA-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.74
Rot. Bonds3

About 7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one

7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 136999881) has the molecular formula C24H25F2N5OS and a molecular weight of 469.56 g/mol. Its IUPAC name is 7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID136999881
Molecular FormulaC24H25F2N5OS
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(-c3ccc4c(c3)ncn4C3CCCCC3)sc(N3CCC(F)(F)CC3)c12
InChIInChI=1S/C24H25F2N5OS/c25-24(26)8-10-30(11-9-24)23-19-20(27-13-28-22(19)32)21(33-23)15-6-7-18-17(12-15)29-14-31(18)16-4-2-1-3-5-16/h6-7,12-14,16H,1-5,8-11H2,(H,27,28,32)
InChIKeyCSYRHASHUOHSHA-UHFFFAOYSA-N
XLogP5.74
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one (CID 136999881) is 7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2c(-c3ccc4c(c3)ncn4C3CCCCC3)sc(N3CCC(F)(F)CC3)c12.
What is the InChIKey of 7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is CSYRHASHUOHSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5OS/c25-24(26)8-10-30(11-9-24)23-19-20(27-13-28-22(19)32)21(33-23)15-6-7-18-17(12-15)29-14-31(18)16-4-2-1-3-5-16/h6-7,12-14,16H,1-5,8-11H2,(H,27,28,32).
What are the key properties of 7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one?
7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 469.56 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyclohexylbenzimidazol-5-yl)-5-(4,4-difluoropiperidin-1-yl)-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136999881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).