2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C22H26FN5O2S — CID 25265175

IUPAC2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CC4CC3CN4c3cccc(F)c3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H26FN5O2S/c23-14-2-1-3-16(10-14)27-12-18-11-17(27)13-28(18)22-25-19-6-9-31(29)20(19)21(26-22)24-15-4-7-30-8-5-15/h1-3,10,15,17-18H,4-9,11-13H2,(H,24,25,26)
InChIKeyWLKWRJAVTCLRBM-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.34
Rot. Bonds4

About 2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 25265175) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID25265175
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC Name2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CC4CC3CN4c3cccc(F)c3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H26FN5O2S/c23-14-2-1-3-16(10-14)27-12-18-11-17(27)13-28(18)22-25-19-6-9-31(29)20(19)21(26-22)24-15-4-7-30-8-5-15/h1-3,10,15,17-18H,4-9,11-13H2,(H,24,25,26)
InChIKeyWLKWRJAVTCLRBM-UHFFFAOYSA-N
XLogP2.34
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 25265175) is 2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CC4CC3CN4c3cccc(F)c3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is WLKWRJAVTCLRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c23-14-2-1-3-16(10-14)27-12-18-11-17(27)13-28(18)22-25-19-6-9-31(29)20(19)21(26-22)24-15-4-7-30-8-5-15/h1-3,10,15,17-18H,4-9,11-13H2,(H,24,25,26).
What are the key properties of 2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 443.55 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 25265175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).