6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one

C23H21FN8O4S — CID 153305675

IUPAC6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one
SMILESCS(=O)(=O)c1ccc(Nc2nc(N)c3c(n2)n(C2CCOC2)c(=O)n3-c2ccc3cn[nH]c3c2)c(F)c1
InChIInChI=1S/C23H21FN8O4S/c1-37(34,35)15-4-5-17(16(24)9-15)27-22-28-20(25)19-21(29-22)32(14-6-7-36-11-14)23(33)31(19)13-3-2-12-10-26-30-18(12)8-13/h2-5,8-10,14H,6-7,11H2,1H3,(H,26,30)(H3,25,27,28,29)
InChIKeyYSRAEQXYJUPUFL-UHFFFAOYSA-N
MW524.54 g/mol
LogP2.29
Rot. Bonds5

About 6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one

6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one (PubChem CID 153305675) has the molecular formula C23H21FN8O4S and a molecular weight of 524.54 g/mol. Its IUPAC name is 6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one.

Molecular Properties

Compound Name6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one
PubChem CID153305675
Molecular FormulaC23H21FN8O4S
Molecular Weight524.54 g/mol
Exact Mass524.14
IUPAC Name6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one
SMILESCS(=O)(=O)c1ccc(Nc2nc(N)c3c(n2)n(C2CCOC2)c(=O)n3-c2ccc3cn[nH]c3c2)c(F)c1
InChIInChI=1S/C23H21FN8O4S/c1-37(34,35)15-4-5-17(16(24)9-15)27-22-28-20(25)19-21(29-22)32(14-6-7-36-11-14)23(33)31(19)13-3-2-12-10-26-30-18(12)8-13/h2-5,8-10,14H,6-7,11H2,1H3,(H,26,30)(H3,25,27,28,29)
InChIKeyYSRAEQXYJUPUFL-UHFFFAOYSA-N
XLogP2.29
TPSA162.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one?
The IUPAC name of 6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one (CID 153305675) is 6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one.
What is the SMILES notation for 6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one?
The canonical SMILES for 6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one is CS(=O)(=O)c1ccc(Nc2nc(N)c3c(n2)n(C2CCOC2)c(=O)n3-c2ccc3cn[nH]c3c2)c(F)c1.
What is the InChIKey of 6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one?
The InChIKey is YSRAEQXYJUPUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O4S/c1-37(34,35)15-4-5-17(16(24)9-15)27-22-28-20(25)19-21(29-22)32(14-6-7-36-11-14)23(33)31(19)13-3-2-12-10-26-30-18(12)8-13/h2-5,8-10,14H,6-7,11H2,1H3,(H,26,30)(H3,25,27,28,29).
What are the key properties of 6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one?
6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one has a molecular weight of 524.54 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-6-yl)-9-(oxolan-3-yl)purin-8-one is sourced from PubChem (CID 153305675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).