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

C22H26F2N4O2S — CID 46912750

IUPAC2-[4-(2,4-difluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(c4ccc(F)cc4F)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H26F2N4O2S/c23-15-1-2-17(18(24)13-15)14-3-8-28(9-4-14)22-26-19-7-12-31(29)20(19)21(27-22)25-16-5-10-30-11-6-16/h1-2,13-14,16H,3-12H2,(H,25,26,27)
InChIKeyOZZNEWKXTONIMY-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.39
Rot. Bonds4

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

2-[4-(2,4-difluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 46912750) has the molecular formula C22H26F2N4O2S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID46912750
Molecular FormulaC22H26F2N4O2S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name2-[4-(2,4-difluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(c4ccc(F)cc4F)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H26F2N4O2S/c23-15-1-2-17(18(24)13-15)14-3-8-28(9-4-14)22-26-19-7-12-31(29)20(19)21(27-22)25-16-5-10-30-11-6-16/h1-2,13-14,16H,3-12H2,(H,25,26,27)
InChIKeyOZZNEWKXTONIMY-UHFFFAOYSA-N
XLogP3.39
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(2,4-difluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 46912750) is 2-[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(2,4-difluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CCC(c4ccc(F)cc4F)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-[4-(2,4-difluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is OZZNEWKXTONIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2S/c23-15-1-2-17(18(24)13-15)14-3-8-28(9-4-14)22-26-19-7-12-31(29)20(19)21(27-22)25-16-5-10-30-11-6-16/h1-2,13-14,16H,3-12H2,(H,25,26,27).
What are the key properties of 2-[4-(2,4-difluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(2,4-difluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 448.54 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 46912750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).