4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol

C18H23N5O3S — CID 159187592

IUPAC4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol
SMILESCc1cc(S(=O)(=O)CCC(C)(C)O)cc(-c2cnc3c(N)ncnn23)c1C
InChIInChI=1S/C18H23N5O3S/c1-11-7-13(27(25,26)6-5-18(3,4)24)8-14(12(11)2)15-9-20-17-16(19)21-10-22-23(15)17/h7-10,24H,5-6H2,1-4H3,(H2,19,21,22)
InChIKeyKNRMOKZPFFQSHP-UHFFFAOYSA-N
MW389.48 g/mol
LogP1.93
Rot. Bonds5

About 4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol

4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol (PubChem CID 159187592) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol
PubChem CID159187592
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol
SMILESCc1cc(S(=O)(=O)CCC(C)(C)O)cc(-c2cnc3c(N)ncnn23)c1C
InChIInChI=1S/C18H23N5O3S/c1-11-7-13(27(25,26)6-5-18(3,4)24)8-14(12(11)2)15-9-20-17-16(19)21-10-22-23(15)17/h7-10,24H,5-6H2,1-4H3,(H2,19,21,22)
InChIKeyKNRMOKZPFFQSHP-UHFFFAOYSA-N
XLogP1.93
TPSA123.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol?
The IUPAC name of 4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol (CID 159187592) is 4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol.
What is the SMILES notation for 4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol?
The canonical SMILES for 4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol is Cc1cc(S(=O)(=O)CCC(C)(C)O)cc(-c2cnc3c(N)ncnn23)c1C.
What is the InChIKey of 4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol?
The InChIKey is KNRMOKZPFFQSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-11-7-13(27(25,26)6-5-18(3,4)24)8-14(12(11)2)15-9-20-17-16(19)21-10-22-23(15)17/h7-10,24H,5-6H2,1-4H3,(H2,19,21,22).
What are the key properties of 4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol?
4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol has a molecular weight of 389.48 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol is sourced from PubChem (CID 159187592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).