4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid

C25H23FN6O3 — CID 170765798

IUPAC4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(F)cc(CNC(=O)c3ncnc4nc(C5CCCC5)[nH]c34)c2)cc1
InChIInChI=1S/C25H23FN6O3/c26-17-9-14(10-19(11-17)30-18-7-5-16(6-8-18)25(34)35)12-27-24(33)21-20-23(29-13-28-21)32-22(31-20)15-3-1-2-4-15/h5-11,13,15,30H,1-4,12H2,(H,27,33)(H,34,35)(H,28,29,31,32)
InChIKeyXYICCYYGODGDCH-UHFFFAOYSA-N
MW474.50 g/mol
LogP4.52
Rot. Bonds7

About 4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid

4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid (PubChem CID 170765798) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is 4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid
PubChem CID170765798
Molecular FormulaC25H23FN6O3
Molecular Weight474.50 g/mol
Exact Mass474.18
IUPAC Name4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(F)cc(CNC(=O)c3ncnc4nc(C5CCCC5)[nH]c34)c2)cc1
InChIInChI=1S/C25H23FN6O3/c26-17-9-14(10-19(11-17)30-18-7-5-16(6-8-18)25(34)35)12-27-24(33)21-20-23(29-13-28-21)32-22(31-20)15-3-1-2-4-15/h5-11,13,15,30H,1-4,12H2,(H,27,33)(H,34,35)(H,28,29,31,32)
InChIKeyXYICCYYGODGDCH-UHFFFAOYSA-N
XLogP4.52
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid?
The IUPAC name of 4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid (CID 170765798) is 4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid.
What is the SMILES notation for 4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid?
The canonical SMILES for 4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid is O=C(O)c1ccc(Nc2cc(F)cc(CNC(=O)c3ncnc4nc(C5CCCC5)[nH]c34)c2)cc1.
What is the InChIKey of 4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid?
The InChIKey is XYICCYYGODGDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3/c26-17-9-14(10-19(11-17)30-18-7-5-16(6-8-18)25(34)35)12-27-24(33)21-20-23(29-13-28-21)32-22(31-20)15-3-1-2-4-15/h5-11,13,15,30H,1-4,12H2,(H,27,33)(H,34,35)(H,28,29,31,32).
What are the key properties of 4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid?
4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid has a molecular weight of 474.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(8-cyclopentyl-7H-purine-6-carbonyl)amino]methyl]-5-fluoroanilino]benzoic acid is sourced from PubChem (CID 170765798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).