6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one

C23H23FN8O3S — CID 142384449

IUPAC6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one
SMILESCC(C)(C)n1c(=O)n(-c2cccc3[nH]ncc23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C23H23FN8O3S/c1-23(2,3)32-20-18(31(22(32)33)17-7-5-6-15-13(17)11-26-30-15)19(25)28-21(29-20)27-16-9-8-12(10-14(16)24)36(4,34)35/h5-11H,1-4H3,(H,26,30)(H3,25,27,28,29)
InChIKeyRWEJKXCKGYZKHI-UHFFFAOYSA-N
MW510.56 g/mol
LogP3.08
Rot. Bonds4

About 6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one

6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one (PubChem CID 142384449) has the molecular formula C23H23FN8O3S and a molecular weight of 510.56 g/mol. Its IUPAC name is 6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one.

Molecular Properties

Compound Name6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one
PubChem CID142384449
Molecular FormulaC23H23FN8O3S
Molecular Weight510.56 g/mol
Exact Mass510.16
IUPAC Name6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one
SMILESCC(C)(C)n1c(=O)n(-c2cccc3[nH]ncc23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C23H23FN8O3S/c1-23(2,3)32-20-18(31(22(32)33)17-7-5-6-15-13(17)11-26-30-15)19(25)28-21(29-20)27-16-9-8-12(10-14(16)24)36(4,34)35/h5-11H,1-4H3,(H,26,30)(H3,25,27,28,29)
InChIKeyRWEJKXCKGYZKHI-UHFFFAOYSA-N
XLogP3.08
TPSA153.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one?
The IUPAC name of 6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one (CID 142384449) is 6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one.
What is the SMILES notation for 6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one?
The canonical SMILES for 6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one is CC(C)(C)n1c(=O)n(-c2cccc3[nH]ncc23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21.
What is the InChIKey of 6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one?
The InChIKey is RWEJKXCKGYZKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O3S/c1-23(2,3)32-20-18(31(22(32)33)17-7-5-6-15-13(17)11-26-30-15)19(25)28-21(29-20)27-16-9-8-12(10-14(16)24)36(4,34)35/h5-11H,1-4H3,(H,26,30)(H3,25,27,28,29).
What are the key properties of 6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one?
6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one has a molecular weight of 510.56 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-tert-butyl-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one is sourced from PubChem (CID 142384449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).