6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one

C22H20FN7O2 — CID 11719006

IUPAC6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one
SMILESCn1c(N2CCN[C@@H](c3ccc(-c4ncon4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C22H20FN7O2/c1-29-20(31)10-18(16-6-7-24-11-17(16)23)27-22(29)30-9-8-25-19(12-30)14-2-4-15(5-3-14)21-26-13-32-28-21/h2-7,10-11,13,19,25H,8-9,12H2,1H3/t19-/m1/s1
InChIKeySLDPFBXUAPNNMX-LJQANCHMSA-N
MW433.45 g/mol
LogP2.18
Rot. Bonds4

About 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one

6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one (PubChem CID 11719006) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one
PubChem CID11719006
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one
SMILESCn1c(N2CCN[C@@H](c3ccc(-c4ncon4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C22H20FN7O2/c1-29-20(31)10-18(16-6-7-24-11-17(16)23)27-22(29)30-9-8-25-19(12-30)14-2-4-15(5-3-14)21-26-13-32-28-21/h2-7,10-11,13,19,25H,8-9,12H2,1H3/t19-/m1/s1
InChIKeySLDPFBXUAPNNMX-LJQANCHMSA-N
XLogP2.18
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one (CID 11719006) is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one is Cn1c(N2CCN[C@@H](c3ccc(-c4ncon4)cc3)C2)nc(-c2ccncc2F)cc1=O.
What is the InChIKey of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one?
The InChIKey is SLDPFBXUAPNNMX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20FN7O2/c1-29-20(31)10-18(16-6-7-24-11-17(16)23)27-22(29)30-9-8-25-19(12-30)14-2-4-15(5-3-14)21-26-13-32-28-21/h2-7,10-11,13,19,25H,8-9,12H2,1H3/t19-/m1/s1.
What are the key properties of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one?
6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one has a molecular weight of 433.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one is sourced from PubChem (CID 11719006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).