6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one

C23H22FN7O2 — CID 11633721

IUPAC6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one
SMILESCc1nc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)no1
InChIInChI=1S/C23H22FN7O2/c1-14-27-22(29-33-14)16-5-3-15(4-6-16)20-13-31(10-9-26-20)23-28-19(11-21(32)30(23)2)17-7-8-25-12-18(17)24/h3-8,11-12,20,26H,9-10,13H2,1-2H3/t20-/m1/s1
InChIKeyOJFBBODEMJKCGV-HXUWFJFHSA-N
MW447.47 g/mol
LogP2.49
Rot. Bonds4

About 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one

6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one (PubChem CID 11633721) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(5-methyl-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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one
PubChem CID11633721
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one
SMILESCc1nc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)no1
InChIInChI=1S/C23H22FN7O2/c1-14-27-22(29-33-14)16-5-3-15(4-6-16)20-13-31(10-9-26-20)23-28-19(11-21(32)30(23)2)17-7-8-25-12-18(17)24/h3-8,11-12,20,26H,9-10,13H2,1-2H3/t20-/m1/s1
InChIKeyOJFBBODEMJKCGV-HXUWFJFHSA-N
XLogP2.49
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.49
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-(5-methyl-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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one (CID 11633721) is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(5-methyl-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-(5-methyl-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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one is Cc1nc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)no1.
What is the InChIKey of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one?
The InChIKey is OJFBBODEMJKCGV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-14-27-22(29-33-14)16-5-3-15(4-6-16)20-13-31(10-9-26-20)23-28-19(11-21(32)30(23)2)17-7-8-25-12-18(17)24/h3-8,11-12,20,26H,9-10,13H2,1-2H3/t20-/m1/s1.
What are the key properties of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one?
6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one has a molecular weight of 447.47 g/mol, XLogP of 2.49, 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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]pyrimidin-4-one is sourced from PubChem (CID 11633721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).