5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide

C22H25N7O2S — CID 156545339

IUPAC5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide
SMILESCc1ccc(N(C)c2nccc(N(C)c3ccc4nn(C)c(C)c4c3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C22H25N7O2S/c1-14-6-7-17(13-20(14)32(23,30)31)28(4)22-24-11-10-21(25-22)27(3)16-8-9-19-18(12-16)15(2)29(5)26-19/h6-13H,1-5H3,(H2,23,30,31)
InChIKeyZNWXXTZLBJQVLZ-UHFFFAOYSA-N
MW451.56 g/mol
LogP3.16
Rot. Bonds5

About 5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide

5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide (PubChem CID 156545339) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide
PubChem CID156545339
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide
SMILESCc1ccc(N(C)c2nccc(N(C)c3ccc4nn(C)c(C)c4c3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C22H25N7O2S/c1-14-6-7-17(13-20(14)32(23,30)31)28(4)22-24-11-10-21(25-22)27(3)16-8-9-19-18(12-16)15(2)29(5)26-19/h6-13H,1-5H3,(H2,23,30,31)
InChIKeyZNWXXTZLBJQVLZ-UHFFFAOYSA-N
XLogP3.16
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide (CID 156545339) is 5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide is Cc1ccc(N(C)c2nccc(N(C)c3ccc4nn(C)c(C)c4c3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide?
The InChIKey is ZNWXXTZLBJQVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-14-6-7-17(13-20(14)32(23,30)31)28(4)22-24-11-10-21(25-22)27(3)16-8-9-19-18(12-16)15(2)29(5)26-19/h6-13H,1-5H3,(H2,23,30,31).
What are the key properties of 5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide?
5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide has a molecular weight of 451.56 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2,3-dimethylindazol-5-yl)-methylamino]pyrimidin-2-yl]-methylamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 156545339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).