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

C21H26FN5O2S — CID 42606658

IUPAC2-[4-(3-fluorophenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCN(c4cccc(F)c4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C21H26FN5O2S/c22-15-2-1-3-17(14-15)26-7-9-27(10-8-26)21-24-18-6-13-30(28)19(18)20(25-21)23-16-4-11-29-12-5-16/h1-3,14,16H,4-13H2,(H,23,24,25)
InChIKeyXBSMFIOVMGSUMF-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.20
Rot. Bonds4

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

2-[4-(3-fluorophenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 42606658) has the molecular formula C21H26FN5O2S and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID42606658
Molecular FormulaC21H26FN5O2S
Molecular Weight431.54 g/mol
Exact Mass431.18
IUPAC Name2-[4-(3-fluorophenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCN(c4cccc(F)c4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C21H26FN5O2S/c22-15-2-1-3-17(14-15)26-7-9-27(10-8-26)21-24-18-6-13-30(28)19(18)20(25-21)23-16-4-11-29-12-5-16/h1-3,14,16H,4-13H2,(H,23,24,25)
InChIKeyXBSMFIOVMGSUMF-UHFFFAOYSA-N
XLogP2.20
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)piperazin-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)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 42606658) is 2-[4-(3-fluorophenyl)piperazin-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)piperazin-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)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CCN(c4cccc(F)c4)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-[4-(3-fluorophenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is XBSMFIOVMGSUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2S/c22-15-2-1-3-17(14-15)26-7-9-27(10-8-26)21-24-18-6-13-30(28)19(18)20(25-21)23-16-4-11-29-12-5-16/h1-3,14,16H,4-13H2,(H,23,24,25).
What are the key properties of 2-[4-(3-fluorophenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(3-fluorophenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 431.54 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 42606658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).