4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol

C21H24F2N4O3S — CID 25267790

IUPAC4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
SMILESO=S1CCc2nc(N3CCC(O)(c4cc(F)cc(F)c4)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C21H24F2N4O3S/c22-14-9-13(10-15(23)11-14)21(29)4-6-27(7-5-21)19-24-16-1-8-31(30)17(16)18(25-19)26-20(12-28)2-3-20/h9-11,28-29H,1-8,12H2,(H,24,25,26)
InChIKeyCOQQEBPBKIANDW-UHFFFAOYSA-N
MW450.51 g/mol
LogP1.84
Rot. Bonds5

About 4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol

4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 25267790) has the molecular formula C21H24F2N4O3S and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
PubChem CID25267790
Molecular FormulaC21H24F2N4O3S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
SMILESO=S1CCc2nc(N3CCC(O)(c4cc(F)cc(F)c4)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C21H24F2N4O3S/c22-14-9-13(10-15(23)11-14)21(29)4-6-27(7-5-21)19-24-16-1-8-31(30)17(16)18(25-19)26-20(12-28)2-3-20/h9-11,28-29H,1-8,12H2,(H,24,25,26)
InChIKeyCOQQEBPBKIANDW-UHFFFAOYSA-N
XLogP1.84
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol 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 4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol (CID 25267790) is 4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol is O=S1CCc2nc(N3CCC(O)(c4cc(F)cc(F)c4)CC3)nc(NC3(CO)CC3)c21.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is COQQEBPBKIANDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O3S/c22-14-9-13(10-15(23)11-14)21(29)4-6-27(7-5-21)19-24-16-1-8-31(30)17(16)18(25-19)26-20(12-28)2-3-20/h9-11,28-29H,1-8,12H2,(H,24,25,26).
What are the key properties of 4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?
4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 450.51 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 25267790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).