N-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine

C21H18FN7O2S — CID 155223184

IUPACN-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nn(-c2cccc(S(C)(=O)=O)c2)c2cc(F)ccc12
InChIInChI=1S/C21H18FN7O2S/c1-12(27-21-19-20(24-10-23-19)25-11-26-21)18-16-7-6-13(22)8-17(16)29(28-18)14-4-3-5-15(9-14)32(2,30)31/h3-12H,1-2H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChIKeyKVXPBWSBWYUJDM-LBPRGKRZSA-N
MW451.49 g/mol
LogP3.41
Rot. Bonds5

About N-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 155223184) has the molecular formula C21H18FN7O2S and a molecular weight of 451.49 g/mol. Its IUPAC name is N-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine
PubChem CID155223184
Molecular FormulaC21H18FN7O2S
Molecular Weight451.49 g/mol
Exact Mass451.12
IUPAC NameN-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nn(-c2cccc(S(C)(=O)=O)c2)c2cc(F)ccc12
InChIInChI=1S/C21H18FN7O2S/c1-12(27-21-19-20(24-10-23-19)25-11-26-21)18-16-7-6-13(22)8-17(16)29(28-18)14-4-3-5-15(9-14)32(2,30)31/h3-12H,1-2H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChIKeyKVXPBWSBWYUJDM-LBPRGKRZSA-N
XLogP3.41
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine 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 N-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine (CID 155223184) is N-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine is C[C@H](Nc1ncnc2nc[nH]c12)c1nn(-c2cccc(S(C)(=O)=O)c2)c2cc(F)ccc12.
What is the InChIKey of N-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is KVXPBWSBWYUJDM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18FN7O2S/c1-12(27-21-19-20(24-10-23-19)25-11-26-21)18-16-7-6-13(22)8-17(16)29(28-18)14-4-3-5-15(9-14)32(2,30)31/h3-12H,1-2H3,(H2,23,24,25,26,27)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 451.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 155223184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).