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

C23H26N6O3S — CID 10183436

IUPAC4-N-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1
InChIInChI=1S/C23H26N6O3S/c1-6-33(30,31)17-8-10-21(32-5)20(14-17)25-23-24-12-11-22(26-23)28(3)16-7-9-18-15(2)29(4)27-19(18)13-16/h7-14H,6H2,1-5H3,(H,24,25,26)
InChIKeyCMYGIORLGUFXRP-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.99
Rot. Bonds7

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

4-N-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 10183436) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 4-N-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID10183436
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name4-N-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1
InChIInChI=1S/C23H26N6O3S/c1-6-33(30,31)17-8-10-21(32-5)20(14-17)25-23-24-12-11-22(26-23)28(3)16-7-9-18-15(2)29(4)27-19(18)13-16/h7-14H,6H2,1-5H3,(H,24,25,26)
InChIKeyCMYGIORLGUFXRP-UHFFFAOYSA-N
XLogP3.99
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine (CID 10183436) is 4-N-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine is CCS(=O)(=O)c1ccc(OC)c(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1.
What is the InChIKey of 4-N-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is CMYGIORLGUFXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-6-33(30,31)17-8-10-21(32-5)20(14-17)25-23-24-12-11-22(26-23)28(3)16-7-9-18-15(2)29(4)27-19(18)13-16/h7-14H,6H2,1-5H3,(H,24,25,26).
What are the key properties of 4-N-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
4-N-(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 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dimethylindazol-6-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 10183436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).