5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C23H28N6O3S — CID 24897667

IUPAC5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(Oc3ncnc4c3CCN4c3ccc(S(C)=O)cc3)CC2)n1
InChIInChI=1S/C23H28N6O3S/c1-15(2)20-26-23(32-27-20)28-11-8-17(9-12-28)31-22-19-10-13-29(21(19)24-14-25-22)16-4-6-18(7-5-16)33(3)30/h4-7,14-15,17H,8-13H2,1-3H3
InChIKeyOKZKCCGBQWIBSP-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.46
Rot. Bonds6

About 5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 24897667) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID24897667
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC(Oc3ncnc4c3CCN4c3ccc(S(C)=O)cc3)CC2)n1
InChIInChI=1S/C23H28N6O3S/c1-15(2)20-26-23(32-27-20)28-11-8-17(9-12-28)31-22-19-10-13-29(21(19)24-14-25-22)16-4-6-18(7-5-16)33(3)30/h4-7,14-15,17H,8-13H2,1-3H3
InChIKeyOKZKCCGBQWIBSP-UHFFFAOYSA-N
XLogP3.46
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 24897667) is 5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCC(Oc3ncnc4c3CCN4c3ccc(S(C)=O)cc3)CC2)n1.
What is the InChIKey of 5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is OKZKCCGBQWIBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-15(2)20-26-23(32-27-20)28-11-8-17(9-12-28)31-22-19-10-13-29(21(19)24-14-25-22)16-4-6-18(7-5-16)33(3)30/h4-7,14-15,17H,8-13H2,1-3H3.
What are the key properties of 5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 468.58 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 24897667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).