1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole

C24H28N6O3S — CID 46897577

IUPAC1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole
SMILESCCc1cnc(N2CCC(Oc3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)CC2)nc1
InChIInChI=1S/C24H28N6O3S/c1-3-17-14-25-24(26-15-17)29-9-7-19(8-10-29)33-23-13-22(27-16-28-23)30-11-6-18-12-20(34(2,31)32)4-5-21(18)30/h4-5,12-16,19H,3,6-11H2,1-2H3
InChIKeyWYMVBMLZEOFMPL-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.97
Rot. Bonds6

About 1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole

1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole (PubChem CID 46897577) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole
PubChem CID46897577
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole
SMILESCCc1cnc(N2CCC(Oc3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)CC2)nc1
InChIInChI=1S/C24H28N6O3S/c1-3-17-14-25-24(26-15-17)29-9-7-19(8-10-29)33-23-13-22(27-16-28-23)30-11-6-18-12-20(34(2,31)32)4-5-21(18)30/h4-5,12-16,19H,3,6-11H2,1-2H3
InChIKeyWYMVBMLZEOFMPL-UHFFFAOYSA-N
XLogP2.97
TPSA101.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole?
The IUPAC name of 1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole (CID 46897577) is 1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole.
What is the SMILES notation for 1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole?
The canonical SMILES for 1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole is CCc1cnc(N2CCC(Oc3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)CC2)nc1.
What is the InChIKey of 1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole?
The InChIKey is WYMVBMLZEOFMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-3-17-14-25-24(26-15-17)29-9-7-19(8-10-29)33-23-13-22(27-16-28-23)30-11-6-18-12-20(34(2,31)32)4-5-21(18)30/h4-5,12-16,19H,3,6-11H2,1-2H3.
What are the key properties of 1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole?
1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole has a molecular weight of 480.59 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole is sourced from PubChem (CID 46897577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).