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

C24H25FN8O4S — CID 146216547

IUPAC6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc(N)c2c(n1)n(CC(C)C)c(=O)n2-c1ccc(F)c2[nH]ncc12
InChIInChI=1S/C24H25FN8O4S/c1-12(2)11-32-22-20(33(24(32)34)17-8-6-15(25)19-14(17)10-27-31-19)21(26)29-23(30-22)28-16-7-5-13(38(4,35)36)9-18(16)37-3/h5-10,12H,11H2,1-4H3,(H,27,31)(H3,26,28,29,30)
InChIKeyNKNCSKXAYSVICX-UHFFFAOYSA-N
MW540.58 g/mol
LogP2.99
Rot. Bonds7

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

6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one (PubChem CID 146216547) has the molecular formula C24H25FN8O4S and a molecular weight of 540.58 g/mol. Its IUPAC name is 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one.

Molecular Properties

Compound Name6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one
PubChem CID146216547
Molecular FormulaC24H25FN8O4S
Molecular Weight540.58 g/mol
Exact Mass540.17
IUPAC Name6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc(N)c2c(n1)n(CC(C)C)c(=O)n2-c1ccc(F)c2[nH]ncc12
InChIInChI=1S/C24H25FN8O4S/c1-12(2)11-32-22-20(33(24(32)34)17-8-6-15(25)19-14(17)10-27-31-19)21(26)29-23(30-22)28-16-7-5-13(38(4,35)36)9-18(16)37-3/h5-10,12H,11H2,1-4H3,(H,27,31)(H3,26,28,29,30)
InChIKeyNKNCSKXAYSVICX-UHFFFAOYSA-N
XLogP2.99
TPSA162.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one?
The IUPAC name of 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one (CID 146216547) is 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one.
What is the SMILES notation for 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one?
The canonical SMILES for 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one is COc1cc(S(C)(=O)=O)ccc1Nc1nc(N)c2c(n1)n(CC(C)C)c(=O)n2-c1ccc(F)c2[nH]ncc12.
What is the InChIKey of 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one?
The InChIKey is NKNCSKXAYSVICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O4S/c1-12(2)11-32-22-20(33(24(32)34)17-8-6-15(25)19-14(17)10-27-31-19)21(26)29-23(30-22)28-16-7-5-13(38(4,35)36)9-18(16)37-3/h5-10,12H,11H2,1-4H3,(H,27,31)(H3,26,28,29,30).
What are the key properties of 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one?
6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one has a molecular weight of 540.58 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(7-fluoro-1H-indazol-4-yl)-2-(2-methoxy-4-methylsulfonylanilino)-9-(2-methylpropyl)purin-8-one is sourced from PubChem (CID 146216547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).