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

C22H24N4O5S — CID 166799202

IUPAC1-[4-[4-(hydroxymethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cn2)cc1Nc1ccc(CO)cc1OC
InChIInChI=1S/C22H24N4O5S/c1-4-19(28)16-12-24-22(26-21-8-6-15(11-23-21)32(3,29)30)10-18(16)25-17-7-5-14(13-27)9-20(17)31-2/h5-12,27H,4,13H2,1-3H3,(H2,23,24,25,26)
InChIKeyQBOLJHRCFWSUNV-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.46
Rot. Bonds9

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

1-[4-[4-(hydroxymethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (PubChem CID 166799202) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-[4-[4-(hydroxymethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-(hydroxymethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
PubChem CID166799202
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name1-[4-[4-(hydroxymethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cn2)cc1Nc1ccc(CO)cc1OC
InChIInChI=1S/C22H24N4O5S/c1-4-19(28)16-12-24-22(26-21-8-6-15(11-23-21)32(3,29)30)10-18(16)25-17-7-5-14(13-27)9-20(17)31-2/h5-12,27H,4,13H2,1-3H3,(H2,23,24,25,26)
InChIKeyQBOLJHRCFWSUNV-UHFFFAOYSA-N
XLogP3.46
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(hydroxymethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[4-[4-(hydroxymethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (CID 166799202) is 1-[4-[4-(hydroxymethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[4-[4-(hydroxymethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[4-[4-(hydroxymethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cn2)cc1Nc1ccc(CO)cc1OC.
What is the InChIKey of 1-[4-[4-(hydroxymethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The InChIKey is QBOLJHRCFWSUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-4-19(28)16-12-24-22(26-21-8-6-15(11-23-21)32(3,29)30)10-18(16)25-17-7-5-14(13-27)9-20(17)31-2/h5-12,27H,4,13H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-[4-[4-(hydroxymethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
1-[4-[4-(hydroxymethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one has a molecular weight of 456.52 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(hydroxymethyl)-2-methoxyanilino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166799202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).