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

C22H19F3N8O3S — CID 142384443

IUPAC6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one
SMILESCC(C)n1c(=O)n(-c2cc(F)c(F)c3[nH]ncc23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C22H19F3N8O3S/c1-9(2)32-20-18(33(22(32)34)15-7-13(24)16(25)17-11(15)8-27-31-17)19(26)29-21(30-20)28-14-5-4-10(6-12(14)23)37(3,35)36/h4-9H,1-3H3,(H,27,31)(H3,26,28,29,30)
InChIKeyNEHKDABPGOJTPH-UHFFFAOYSA-N
MW532.51 g/mol
LogP3.19
Rot. Bonds5

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

6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one (PubChem CID 142384443) has the molecular formula C22H19F3N8O3S and a molecular weight of 532.51 g/mol. Its IUPAC name is 6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one.

Molecular Properties

Compound Name6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one
PubChem CID142384443
Molecular FormulaC22H19F3N8O3S
Molecular Weight532.51 g/mol
Exact Mass532.13
IUPAC Name6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one
SMILESCC(C)n1c(=O)n(-c2cc(F)c(F)c3[nH]ncc23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C22H19F3N8O3S/c1-9(2)32-20-18(33(22(32)34)15-7-13(24)16(25)17-11(15)8-27-31-17)19(26)29-21(30-20)28-14-5-4-10(6-12(14)23)37(3,35)36/h4-9H,1-3H3,(H,27,31)(H3,26,28,29,30)
InChIKeyNEHKDABPGOJTPH-UHFFFAOYSA-N
XLogP3.19
TPSA153.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one?
The IUPAC name of 6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one (CID 142384443) is 6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one.
What is the SMILES notation for 6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one?
The canonical SMILES for 6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one is CC(C)n1c(=O)n(-c2cc(F)c(F)c3[nH]ncc23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21.
What is the InChIKey of 6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one?
The InChIKey is NEHKDABPGOJTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N8O3S/c1-9(2)32-20-18(33(22(32)34)15-7-13(24)16(25)17-11(15)8-27-31-17)19(26)29-21(30-20)28-14-5-4-10(6-12(14)23)37(3,35)36/h4-9H,1-3H3,(H,27,31)(H3,26,28,29,30).
What are the key properties of 6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one?
6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one has a molecular weight of 532.51 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(6,7-difluoro-1H-indazol-4-yl)-2-(2-fluoro-4-methylsulfonylanilino)-9-propan-2-ylpurin-8-one is sourced from PubChem (CID 142384443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).