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

C24H25FN8O4S — CID 135174471

IUPAC6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)purin-8-one
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc(N)c2c(n1)n(C(C)(C)C)c(=O)n2-c1ccc(F)c2[nH]ncc12
InChIInChI=1S/C24H25FN8O4S/c1-24(2,3)33-21-19(32(23(33)34)16-9-7-14(25)18-13(16)11-27-31-18)20(26)29-22(30-21)28-15-8-6-12(38(5,35)36)10-17(15)37-4/h6-11H,1-5H3,(H,27,31)(H3,26,28,29,30)
InChIKeyWZEWLUIWPALKRF-UHFFFAOYSA-N
MW540.58 g/mol
LogP3.09
Rot. Bonds5

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

6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)purin-8-one (PubChem CID 135174471) has the molecular formula C24H25FN8O4S and a molecular weight of 540.58 g/mol. Its IUPAC name is 6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)purin-8-one.

Molecular Properties

Compound Name6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)purin-8-one
PubChem CID135174471
Molecular FormulaC24H25FN8O4S
Molecular Weight540.58 g/mol
Exact Mass540.17
IUPAC Name6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)purin-8-one
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc(N)c2c(n1)n(C(C)(C)C)c(=O)n2-c1ccc(F)c2[nH]ncc12
InChIInChI=1S/C24H25FN8O4S/c1-24(2,3)33-21-19(32(23(33)34)16-9-7-14(25)18-13(16)11-27-31-18)20(26)29-22(30-21)28-15-8-6-12(38(5,35)36)10-17(15)37-4/h6-11H,1-5H3,(H,27,31)(H3,26,28,29,30)
InChIKeyWZEWLUIWPALKRF-UHFFFAOYSA-N
XLogP3.09
TPSA162.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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-methoxy-4-methylsulfonylanilino)purin-8-one?
The IUPAC name of 6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)purin-8-one (CID 135174471) is 6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-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-methoxy-4-methylsulfonylanilino)purin-8-one?
The canonical SMILES for 6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)purin-8-one is COc1cc(S(C)(=O)=O)ccc1Nc1nc(N)c2c(n1)n(C(C)(C)C)c(=O)n2-c1ccc(F)c2[nH]ncc12.
What is the InChIKey of 6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)purin-8-one?
The InChIKey is WZEWLUIWPALKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O4S/c1-24(2,3)33-21-19(32(23(33)34)16-9-7-14(25)18-13(16)11-27-31-18)20(26)29-22(30-21)28-15-8-6-12(38(5,35)36)10-17(15)37-4/h6-11H,1-5H3,(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-methoxy-4-methylsulfonylanilino)purin-8-one?
6-amino-9-tert-butyl-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)purin-8-one has a molecular weight of 540.58 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 11 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-methoxy-4-methylsulfonylanilino)purin-8-one is sourced from PubChem (CID 135174471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).