6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one

C22H20F2N8O3S — CID 135174492

IUPAC6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one
SMILESCC(C)n1c(=O)n(-c2ccc(F)c3[nH]ncc23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C22H20F2N8O3S/c1-10(2)31-20-18(32(22(31)33)16-7-5-13(23)17-12(16)9-26-30-17)19(25)28-21(29-20)27-15-6-4-11(8-14(15)24)36(3,34)35/h4-10H,1-3H3,(H,26,30)(H3,25,27,28,29)
InChIKeyUIJAJYXQRKPVEY-UHFFFAOYSA-N
MW514.52 g/mol
LogP3.05
Rot. Bonds5

About 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one

6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one (PubChem CID 135174492) has the molecular formula C22H20F2N8O3S and a molecular weight of 514.52 g/mol. Its IUPAC name is 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one.

Molecular Properties

Compound Name6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one
PubChem CID135174492
Molecular FormulaC22H20F2N8O3S
Molecular Weight514.52 g/mol
Exact Mass514.13
IUPAC Name6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one
SMILESCC(C)n1c(=O)n(-c2ccc(F)c3[nH]ncc23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C22H20F2N8O3S/c1-10(2)31-20-18(32(22(31)33)16-7-5-13(23)17-12(16)9-26-30-17)19(25)28-21(29-20)27-15-6-4-11(8-14(15)24)36(3,34)35/h4-10H,1-3H3,(H,26,30)(H3,25,27,28,29)
InChIKeyUIJAJYXQRKPVEY-UHFFFAOYSA-N
XLogP3.05
TPSA153.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one?
The IUPAC name of 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one (CID 135174492) is 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one.
What is the SMILES notation for 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one?
The canonical SMILES for 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one is CC(C)n1c(=O)n(-c2ccc(F)c3[nH]ncc23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21.
What is the InChIKey of 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one?
The InChIKey is UIJAJYXQRKPVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O3S/c1-10(2)31-20-18(32(22(31)33)16-7-5-13(23)17-12(16)9-26-30-17)19(25)28-21(29-20)27-15-6-4-11(8-14(15)24)36(3,34)35/h4-10H,1-3H3,(H,26,30)(H3,25,27,28,29).
What are the key properties of 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one?
6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one has a molecular weight of 514.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one is sourced from PubChem (CID 135174492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).