2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C22H26F2N4O3S — CID 58117667

IUPAC2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(Oc4ccc(F)c(F)c4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H26F2N4O3S/c23-17-2-1-16(13-18(17)24)31-15-3-8-28(9-4-15)22-26-19-7-12-32(29)20(19)21(27-22)25-14-5-10-30-11-6-14/h1-2,13-15H,3-12H2,(H,25,26,27)
InChIKeyVTKUEHVTLWMQOH-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.06
Rot. Bonds5

About 2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58117667) has the molecular formula C22H26F2N4O3S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58117667
Molecular FormulaC22H26F2N4O3S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(Oc4ccc(F)c(F)c4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H26F2N4O3S/c23-17-2-1-16(13-18(17)24)31-15-3-8-28(9-4-15)22-26-19-7-12-32(29)20(19)21(27-22)25-14-5-10-30-11-6-14/h1-2,13-15H,3-12H2,(H,25,26,27)
InChIKeyVTKUEHVTLWMQOH-UHFFFAOYSA-N
XLogP3.06
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58117667) is 2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CCC(Oc4ccc(F)c(F)c4)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is VTKUEHVTLWMQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O3S/c23-17-2-1-16(13-18(17)24)31-15-3-8-28(9-4-15)22-26-19-7-12-32(29)20(19)21(27-22)25-14-5-10-30-11-6-14/h1-2,13-15H,3-12H2,(H,25,26,27).
What are the key properties of 2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 464.54 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58117667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).