6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate

C41H47F2N5O6S2 — CID 159364183

IUPAC6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate
SMILESCCc1cnc(-c2ccc(CCCOS(C)(=O)=O)cc2F)nc1.CCc1cnc(-c2ccc(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)cc2F)nc1
InChIInChI=1S/C25H28FN3O3S.C16H19FN2O3S/c1-3-18-15-27-25(28-16-18)23-9-6-19(13-24(23)26)5-4-12-32-22-8-7-21-17-29(33(2,30)31)11-10-20(21)14-22;1-3-12-10-18-16(19-11-12)14-7-6-13(9-15(14)17)5-4-8-22-23(2,20)21/h6-9,13-16H,3-5,10-12,17H2,1-2H3;6-7,9-11H,3-5,8H2,1-2H3
InChIKeyLIXMUTZLPJUGHG-UHFFFAOYSA-N
MW807.99 g/mol
LogP6.93
Rot. Bonds15

About 6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate

6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate (PubChem CID 159364183) has the molecular formula C41H47F2N5O6S2 and a molecular weight of 807.99 g/mol. Its IUPAC name is 6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate.

Molecular Properties

Compound Name6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate
PubChem CID159364183
Molecular FormulaC41H47F2N5O6S2
Molecular Weight807.99 g/mol
Exact Mass807.29
IUPAC Name6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate
SMILESCCc1cnc(-c2ccc(CCCOS(C)(=O)=O)cc2F)nc1.CCc1cnc(-c2ccc(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)cc2F)nc1
InChIInChI=1S/C25H28FN3O3S.C16H19FN2O3S/c1-3-18-15-27-25(28-16-18)23-9-6-19(13-24(23)26)5-4-12-32-22-8-7-21-17-29(33(2,30)31)11-10-20(21)14-22;1-3-12-10-18-16(19-11-12)14-7-6-13(9-15(14)17)5-4-8-22-23(2,20)21/h6-9,13-16H,3-5,10-12,17H2,1-2H3;6-7,9-11H,3-5,8H2,1-2H3
InChIKeyLIXMUTZLPJUGHG-UHFFFAOYSA-N
XLogP6.93
TPSA141.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.99
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate?
The IUPAC name of 6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate (CID 159364183) is 6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate.
What is the SMILES notation for 6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate?
The canonical SMILES for 6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate is CCc1cnc(-c2ccc(CCCOS(C)(=O)=O)cc2F)nc1.CCc1cnc(-c2ccc(CCCOc3ccc4c(c3)CCN(S(C)(=O)=O)C4)cc2F)nc1.
What is the InChIKey of 6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate?
The InChIKey is LIXMUTZLPJUGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S.C16H19FN2O3S/c1-3-18-15-27-25(28-16-18)23-9-6-19(13-24(23)26)5-4-12-32-22-8-7-21-17-29(33(2,30)31)11-10-20(21)14-22;1-3-12-10-18-16(19-11-12)14-7-6-13(9-15(14)17)5-4-8-22-23(2,20)21/h6-9,13-16H,3-5,10-12,17H2,1-2H3;6-7,9-11H,3-5,8H2,1-2H3.
What are the key properties of 6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate?
6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate has a molecular weight of 807.99 g/mol, XLogP of 6.93, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate is sourced from PubChem (CID 159364183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).