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

C22H27FN4O3S — CID 58117787

IUPAC2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(Oc4ccc(F)cc4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H27FN4O3S/c23-15-1-3-17(4-2-15)30-18-5-10-27(11-6-18)22-25-19-9-14-31(28)20(19)21(26-22)24-16-7-12-29-13-8-16/h1-4,16,18H,5-14H2,(H,24,25,26)
InChIKeyAPGMLKNPHDBZEY-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.92
Rot. Bonds5

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

2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58117787) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58117787
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(Oc4ccc(F)cc4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H27FN4O3S/c23-15-1-3-17(4-2-15)30-18-5-10-27(11-6-18)22-25-19-9-14-31(28)20(19)21(26-22)24-16-7-12-29-13-8-16/h1-4,16,18H,5-14H2,(H,24,25,26)
InChIKeyAPGMLKNPHDBZEY-UHFFFAOYSA-N
XLogP2.92
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58117787) is 2-[4-(4-fluorophenoxy)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-(4-fluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CCC(Oc4ccc(F)cc4)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is APGMLKNPHDBZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c23-15-1-3-17(4-2-15)30-18-5-10-27(11-6-18)22-25-19-9-14-31(28)20(19)21(26-22)24-16-7-12-29-13-8-16/h1-4,16,18H,5-14H2,(H,24,25,26).
What are the key properties of 2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 446.55 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58117787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).