5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C23H29FN6O4S — CID 118722586

IUPAC5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCN(c3ncc(OCc4ccc(CS(C)(=O)=O)cc4F)cn3)[C@H](C)C2)n1
InChIInChI=1S/C23H29FN6O4S/c1-15(2)21-27-23(34-28-21)29-7-8-30(16(3)12-29)22-25-10-19(11-26-22)33-13-18-6-5-17(9-20(18)24)14-35(4,31)32/h5-6,9-11,15-16H,7-8,12-14H2,1-4H3/t16-/m1/s1
InChIKeyHGOCZXVINVMQGD-MRXNPFEDSA-N
MW504.59 g/mol
LogP2.96
Rot. Bonds8

About 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 118722586) has the molecular formula C23H29FN6O4S and a molecular weight of 504.59 g/mol. Its IUPAC name is 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID118722586
Molecular FormulaC23H29FN6O4S
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCN(c3ncc(OCc4ccc(CS(C)(=O)=O)cc4F)cn3)[C@H](C)C2)n1
InChIInChI=1S/C23H29FN6O4S/c1-15(2)21-27-23(34-28-21)29-7-8-30(16(3)12-29)22-25-10-19(11-26-22)33-13-18-6-5-17(9-20(18)24)14-35(4,31)32/h5-6,9-11,15-16H,7-8,12-14H2,1-4H3/t16-/m1/s1
InChIKeyHGOCZXVINVMQGD-MRXNPFEDSA-N
XLogP2.96
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 118722586) is 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCN(c3ncc(OCc4ccc(CS(C)(=O)=O)cc4F)cn3)[C@H](C)C2)n1.
What is the InChIKey of 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is HGOCZXVINVMQGD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29FN6O4S/c1-15(2)21-27-23(34-28-21)29-7-8-30(16(3)12-29)22-25-10-19(11-26-22)33-13-18-6-5-17(9-20(18)24)14-35(4,31)32/h5-6,9-11,15-16H,7-8,12-14H2,1-4H3/t16-/m1/s1.
What are the key properties of 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 504.59 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 118722586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).