1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone

C22H19N7O3S — CID 66611574

IUPAC1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone
SMILESCC(=O)c1cnc(Nc2cncc(S(=O)(=O)c3ccccc3)c2)c(-c2nc(C)nc(N)n2)c1
InChIInChI=1S/C22H19N7O3S/c1-13(30)15-8-19(21-26-14(2)27-22(23)29-21)20(25-10-15)28-16-9-18(12-24-11-16)33(31,32)17-6-4-3-5-7-17/h3-12H,1-2H3,(H,25,28)(H2,23,26,27,29)
InChIKeyLIMQGXSOIKRGMO-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.00
Rot. Bonds6

About 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone

1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone (PubChem CID 66611574) has the molecular formula C22H19N7O3S and a molecular weight of 461.51 g/mol. Its IUPAC name is 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone
PubChem CID66611574
Molecular FormulaC22H19N7O3S
Molecular Weight461.51 g/mol
Exact Mass461.13
IUPAC Name1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone
SMILESCC(=O)c1cnc(Nc2cncc(S(=O)(=O)c3ccccc3)c2)c(-c2nc(C)nc(N)n2)c1
InChIInChI=1S/C22H19N7O3S/c1-13(30)15-8-19(21-26-14(2)27-22(23)29-21)20(25-10-15)28-16-9-18(12-24-11-16)33(31,32)17-6-4-3-5-7-17/h3-12H,1-2H3,(H,25,28)(H2,23,26,27,29)
InChIKeyLIMQGXSOIKRGMO-UHFFFAOYSA-N
XLogP3.00
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone (CID 66611574) is 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone is CC(=O)c1cnc(Nc2cncc(S(=O)(=O)c3ccccc3)c2)c(-c2nc(C)nc(N)n2)c1.
What is the InChIKey of 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone?
The InChIKey is LIMQGXSOIKRGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3S/c1-13(30)15-8-19(21-26-14(2)27-22(23)29-21)20(25-10-15)28-16-9-18(12-24-11-16)33(31,32)17-6-4-3-5-7-17/h3-12H,1-2H3,(H,25,28)(H2,23,26,27,29).
What are the key properties of 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone?
1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone has a molecular weight of 461.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-[[5-(benzenesulfonyl)-3-pyridinyl]amino]-3-pyridinyl]ethanone is sourced from PubChem (CID 66611574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).