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

C23H22F2N8O3S — CID 135174508

IUPAC6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)purin-8-one
SMILESCC(C)(C)n1c(=O)n(-c2ccc(F)c3[nH]ncc23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C23H22F2N8O3S/c1-23(2,3)33-20-18(32(22(33)34)16-8-6-13(24)17-12(16)10-27-31-17)19(26)29-21(30-20)28-15-7-5-11(9-14(15)25)37(4,35)36/h5-10H,1-4H3,(H,27,31)(H3,26,28,29,30)
InChIKeyVIRLDRGFNVRSBP-UHFFFAOYSA-N
MW528.55 g/mol
LogP3.22
Rot. Bonds4

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

6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)purin-8-one (PubChem CID 135174508) has the molecular formula C23H22F2N8O3S and a molecular weight of 528.55 g/mol. Its IUPAC name is 6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)purin-8-one.

Molecular Properties

Compound Name6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)purin-8-one
PubChem CID135174508
Molecular FormulaC23H22F2N8O3S
Molecular Weight528.55 g/mol
Exact Mass528.15
IUPAC Name6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)purin-8-one
SMILESCC(C)(C)n1c(=O)n(-c2ccc(F)c3[nH]ncc23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C23H22F2N8O3S/c1-23(2,3)33-20-18(32(22(33)34)16-8-6-13(24)17-12(16)10-27-31-17)19(26)29-21(30-20)28-15-7-5-11(9-14(15)25)37(4,35)36/h5-10H,1-4H3,(H,27,31)(H3,26,28,29,30)
InChIKeyVIRLDRGFNVRSBP-UHFFFAOYSA-N
XLogP3.22
TPSA153.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 53.22
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-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)purin-8-one?
The IUPAC name of 6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)purin-8-one (CID 135174508) is 6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)purin-8-one.
What is the SMILES notation for 6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)purin-8-one?
The canonical SMILES for 6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)purin-8-one is CC(C)(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-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)purin-8-one?
The InChIKey is VIRLDRGFNVRSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N8O3S/c1-23(2,3)33-20-18(32(22(33)34)16-8-6-13(24)17-12(16)10-27-31-17)19(26)29-21(30-20)28-15-7-5-11(9-14(15)25)37(4,35)36/h5-10H,1-4H3,(H,27,31)(H3,26,28,29,30).
What are the key properties of 6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)purin-8-one?
6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)purin-8-one has a molecular weight of 528.55 g/mol, XLogP of 3.22, 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-7-(7-fluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)purin-8-one is sourced from PubChem (CID 135174508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).