1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one

C23H24N8O4S — CID 166799154

IUPAC1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cn2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C23H24N8O4S/c1-5-18(32)16-12-26-20(29-19-7-6-14(11-25-19)36(4,33)34)10-17(16)28-23-21(35-3)15(8-9-24-23)22-27-13-31(2)30-22/h6-13H,5H2,1-4H3,(H2,24,25,26,28,29)
InChIKeyPJAUHOJIIFTJIW-UHFFFAOYSA-N
MW508.56 g/mol
LogP3.16
Rot. Bonds9

About 1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one

1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (PubChem CID 166799154) has the molecular formula C23H24N8O4S and a molecular weight of 508.56 g/mol. Its IUPAC name is 1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
PubChem CID166799154
Molecular FormulaC23H24N8O4S
Molecular Weight508.56 g/mol
Exact Mass508.16
IUPAC Name1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cn2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C23H24N8O4S/c1-5-18(32)16-12-26-20(29-19-7-6-14(11-25-19)36(4,33)34)10-17(16)28-23-21(35-3)15(8-9-24-23)22-27-13-31(2)30-22/h6-13H,5H2,1-4H3,(H2,24,25,26,28,29)
InChIKeyPJAUHOJIIFTJIW-UHFFFAOYSA-N
XLogP3.16
TPSA153.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (CID 166799154) is 1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)cn2)cc1Nc1nccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The InChIKey is PJAUHOJIIFTJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O4S/c1-5-18(32)16-12-26-20(29-19-7-6-14(11-25-19)36(4,33)34)10-17(16)28-23-21(35-3)15(8-9-24-23)22-27-13-31(2)30-22/h6-13H,5H2,1-4H3,(H2,24,25,26,28,29).
What are the key properties of 1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one has a molecular weight of 508.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(5-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166799154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).