2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid

C20H18FN7O2S — CID 130337558

IUPAC2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid
SMILESCC(/C(=N/c1cccc(F)c1S(=O)O)Nc1ccccc1)n1cnc2c(N)ncnc21
InChIInChI=1S/C20H18FN7O2S/c1-12(28-11-25-16-18(22)23-10-24-20(16)28)19(26-13-6-3-2-4-7-13)27-15-9-5-8-14(21)17(15)31(29)30/h2-12H,1H3,(H,26,27)(H,29,30)(H2,22,23,24)
InChIKeyYJEAXDLWESBNMF-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.53
Rot. Bonds5

About 2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid

2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid (PubChem CID 130337558) has the molecular formula C20H18FN7O2S and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid.

Molecular Properties

Compound Name2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid
PubChem CID130337558
Molecular FormulaC20H18FN7O2S
Molecular Weight439.48 g/mol
Exact Mass439.12
IUPAC Name2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid
SMILESCC(/C(=N/c1cccc(F)c1S(=O)O)Nc1ccccc1)n1cnc2c(N)ncnc21
InChIInChI=1S/C20H18FN7O2S/c1-12(28-11-25-16-18(22)23-10-24-20(16)28)19(26-13-6-3-2-4-7-13)27-15-9-5-8-14(21)17(15)31(29)30/h2-12H,1H3,(H,26,27)(H,29,30)(H2,22,23,24)
InChIKeyYJEAXDLWESBNMF-UHFFFAOYSA-N
XLogP3.53
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid 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 2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid?
The IUPAC name of 2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid (CID 130337558) is 2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid.
What is the SMILES notation for 2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid?
The canonical SMILES for 2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid is CC(/C(=N/c1cccc(F)c1S(=O)O)Nc1ccccc1)n1cnc2c(N)ncnc21.
What is the InChIKey of 2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid?
The InChIKey is YJEAXDLWESBNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O2S/c1-12(28-11-25-16-18(22)23-10-24-20(16)28)19(26-13-6-3-2-4-7-13)27-15-9-5-8-14(21)17(15)31(29)30/h2-12H,1H3,(H,26,27)(H,29,30)(H2,22,23,24).
What are the key properties of 2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid?
2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid has a molecular weight of 439.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-aminopurin-9-yl)-1-anilinopropylidene]amino]-6-fluorobenzenesulfinic acid is sourced from PubChem (CID 130337558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).