4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide

C23H21FN8O4S — CID 135173998

IUPAC4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2F)nc2c1n(-c1ccc3[nH]ccc3c1)c(=O)n2C1CCOC1
InChIInChI=1S/C23H21FN8O4S/c24-16-10-15(37(26,34)35)2-4-18(16)28-22-29-20(25)19-21(30-22)32(14-6-8-36-11-14)23(33)31(19)13-1-3-17-12(9-13)5-7-27-17/h1-5,7,9-10,14,27H,6,8,11H2,(H2,26,34,35)(H3,25,28,29,30)
InChIKeyPVUXCAYLVXEZTE-UHFFFAOYSA-N
MW524.54 g/mol
LogP2.14
Rot. Bonds5

About 4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide

4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide (PubChem CID 135173998) has the molecular formula C23H21FN8O4S and a molecular weight of 524.54 g/mol. Its IUPAC name is 4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide
PubChem CID135173998
Molecular FormulaC23H21FN8O4S
Molecular Weight524.54 g/mol
Exact Mass524.14
IUPAC Name4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2F)nc2c1n(-c1ccc3[nH]ccc3c1)c(=O)n2C1CCOC1
InChIInChI=1S/C23H21FN8O4S/c24-16-10-15(37(26,34)35)2-4-18(16)28-22-29-20(25)19-21(30-22)32(14-6-8-36-11-14)23(33)31(19)13-1-3-17-12(9-13)5-7-27-17/h1-5,7,9-10,14,27H,6,8,11H2,(H2,26,34,35)(H3,25,28,29,30)
InChIKeyPVUXCAYLVXEZTE-UHFFFAOYSA-N
XLogP2.14
TPSA175.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide 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 4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide (CID 135173998) is 4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2F)nc2c1n(-c1ccc3[nH]ccc3c1)c(=O)n2C1CCOC1.
What is the InChIKey of 4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide?
The InChIKey is PVUXCAYLVXEZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O4S/c24-16-10-15(37(26,34)35)2-4-18(16)28-22-29-20(25)19-21(30-22)32(14-6-8-36-11-14)23(33)31(19)13-1-3-17-12(9-13)5-7-27-17/h1-5,7,9-10,14,27H,6,8,11H2,(H2,26,34,35)(H3,25,28,29,30).
What are the key properties of 4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide?
4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide has a molecular weight of 524.54 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 135173998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).