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

C21H24F2N4O2S — CID 46912749

IUPAC[1-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESO=S1CCc2nc(N3CCC(c4ccc(F)cc4F)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C21H24F2N4O2S/c22-14-1-2-15(16(23)11-14)13-3-8-27(9-4-13)20-24-17-5-10-30(29)18(17)19(25-20)26-21(12-28)6-7-21/h1-2,11,13,28H,3-10,12H2,(H,24,25,26)
InChIKeyIFHLRIZUQXQLLA-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.74
Rot. Bonds5

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

[1-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 46912749) has the molecular formula C21H24F2N4O2S and a molecular weight of 434.51 g/mol. Its IUPAC name is [1-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
PubChem CID46912749
Molecular FormulaC21H24F2N4O2S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC Name[1-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESO=S1CCc2nc(N3CCC(c4ccc(F)cc4F)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C21H24F2N4O2S/c22-14-1-2-15(16(23)11-14)13-3-8-27(9-4-13)20-24-17-5-10-30(29)18(17)19(25-20)26-21(12-28)6-7-21/h1-2,11,13,28H,3-10,12H2,(H,24,25,26)
InChIKeyIFHLRIZUQXQLLA-UHFFFAOYSA-N
XLogP2.74
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The IUPAC name of [1-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 46912749) is [1-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.
What is the SMILES notation for [1-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The canonical SMILES for [1-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is O=S1CCc2nc(N3CCC(c4ccc(F)cc4F)CC3)nc(NC3(CO)CC3)c21.
What is the InChIKey of [1-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The InChIKey is IFHLRIZUQXQLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2S/c22-14-1-2-15(16(23)11-14)13-3-8-27(9-4-13)20-24-17-5-10-30(29)18(17)19(25-20)26-21(12-28)6-7-21/h1-2,11,13,28H,3-10,12H2,(H,24,25,26).
What are the key properties of [1-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
[1-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 434.51 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 46912749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).