1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one

C23H26N4O5S — CID 166798900

IUPAC1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cn2)cc1Nc1cccc(C(C)O)c1OC
InChIInChI=1S/C23H26N4O5S/c1-5-20(29)17-13-25-22(27-21-10-9-15(12-24-21)33(4,30)31)11-19(17)26-18-8-6-7-16(14(2)28)23(18)32-3/h6-14,28H,5H2,1-4H3,(H2,24,25,26,27)
InChIKeyADPHFVSCGNBOOU-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.02
Rot. Bonds9

About 1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one

1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (PubChem CID 166798900) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
PubChem CID166798900
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cn2)cc1Nc1cccc(C(C)O)c1OC
InChIInChI=1S/C23H26N4O5S/c1-5-20(29)17-13-25-22(27-21-10-9-15(12-24-21)33(4,30)31)11-19(17)26-18-8-6-7-16(14(2)28)23(18)32-3/h6-14,28H,5H2,1-4H3,(H2,24,25,26,27)
InChIKeyADPHFVSCGNBOOU-UHFFFAOYSA-N
XLogP4.02
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (CID 166798900) is 1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cn2)cc1Nc1cccc(C(C)O)c1OC.
What is the InChIKey of 1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The InChIKey is ADPHFVSCGNBOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-5-20(29)17-13-25-22(27-21-10-9-15(12-24-21)33(4,30)31)11-19(17)26-18-8-6-7-16(14(2)28)23(18)32-3/h6-14,28H,5H2,1-4H3,(H2,24,25,26,27).
What are the key properties of 1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one has a molecular weight of 470.55 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1-hydroxyethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166798900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).