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

C22H27FN4O2S — CID 58117553

IUPAC2-[4-(3-fluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(c4cccc(F)c4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H27FN4O2S/c23-17-3-1-2-16(14-17)15-4-9-27(10-5-15)22-25-19-8-13-30(28)20(19)21(26-22)24-18-6-11-29-12-7-18/h1-3,14-15,18H,4-13H2,(H,24,25,26)
InChIKeyDALICKUCMGBVBT-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.25
Rot. Bonds4

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

2-[4-(3-fluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58117553) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58117553
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Name2-[4-(3-fluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(c4cccc(F)c4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H27FN4O2S/c23-17-3-1-2-16(14-17)15-4-9-27(10-5-15)22-25-19-8-13-30(28)20(19)21(26-22)24-18-6-11-29-12-7-18/h1-3,14-15,18H,4-13H2,(H,24,25,26)
InChIKeyDALICKUCMGBVBT-UHFFFAOYSA-N
XLogP3.25
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)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-fluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58117553) is 2-[4-(3-fluorophenyl)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-fluorophenyl)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-fluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CCC(c4cccc(F)c4)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-[4-(3-fluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is DALICKUCMGBVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c23-17-3-1-2-16(14-17)15-4-9-27(10-5-15)22-25-19-8-13-30(28)20(19)21(26-22)24-18-6-11-29-12-7-18/h1-3,14-15,18H,4-13H2,(H,24,25,26).
What are the key properties of 2-[4-(3-fluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(3-fluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 430.55 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58117553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).