5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine

C23H26N6O3S — CID 66735716

IUPAC5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc4c(C)n(C)nc4c3)c(NC)n2)c1
InChIInChI=1S/C23H26N6O3S/c1-6-33(30,31)16-8-10-21(32-5)20(12-16)26-23-25-13-18(22(24-3)27-23)15-7-9-17-14(2)29(4)28-19(17)11-15/h7-13H,6H2,1-5H3,(H2,24,25,26,27)
InChIKeyYFEBDVUCYWJWHZ-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.93
Rot. Bonds7

About 5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine

5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 66735716) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID66735716
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc4c(C)n(C)nc4c3)c(NC)n2)c1
InChIInChI=1S/C23H26N6O3S/c1-6-33(30,31)16-8-10-21(32-5)20(12-16)26-23-25-13-18(22(24-3)27-23)15-7-9-17-14(2)29(4)28-19(17)11-15/h7-13H,6H2,1-5H3,(H2,24,25,26,27)
InChIKeyYFEBDVUCYWJWHZ-UHFFFAOYSA-N
XLogP3.93
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine (CID 66735716) is 5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine is CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc4c(C)n(C)nc4c3)c(NC)n2)c1.
What is the InChIKey of 5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is YFEBDVUCYWJWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-6-33(30,31)16-8-10-21(32-5)20(12-16)26-23-25-13-18(22(24-3)27-23)15-7-9-17-14(2)29(4)28-19(17)11-15/h7-13H,6H2,1-5H3,(H2,24,25,26,27).
What are the key properties of 5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 466.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 66735716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).