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

C21H25FN4O3S — CID 58117603

IUPAC[1-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESO=S1CCc2nc(N3CCC(Oc4ccc(F)cc4)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C21H25FN4O3S/c22-14-1-3-15(4-2-14)29-16-5-10-26(11-6-16)20-23-17-7-12-30(28)18(17)19(24-20)25-21(13-27)8-9-21/h1-4,16,27H,5-13H2,(H,23,24,25)
InChIKeyVMWNPQYSRHDGKJ-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.26
Rot. Bonds6

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

[1-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 58117603) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is [1-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
PubChem CID58117603
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name[1-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESO=S1CCc2nc(N3CCC(Oc4ccc(F)cc4)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C21H25FN4O3S/c22-14-1-3-15(4-2-14)29-16-5-10-26(11-6-16)20-23-17-7-12-30(28)18(17)19(24-20)25-21(13-27)8-9-21/h1-4,16,27H,5-13H2,(H,23,24,25)
InChIKeyVMWNPQYSRHDGKJ-UHFFFAOYSA-N
XLogP2.26
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The IUPAC name of [1-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 58117603) is [1-[[2-[4-(4-fluorophenoxy)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-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The canonical SMILES for [1-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is O=S1CCc2nc(N3CCC(Oc4ccc(F)cc4)CC3)nc(NC3(CO)CC3)c21.
What is the InChIKey of [1-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The InChIKey is VMWNPQYSRHDGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c22-14-1-3-15(4-2-14)29-16-5-10-26(11-6-16)20-23-17-7-12-30(28)18(17)19(24-20)25-21(13-27)8-9-21/h1-4,16,27H,5-13H2,(H,23,24,25).
What are the key properties of [1-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
[1-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 432.52 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 58117603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).