[4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid

C24H24FN7O3 — CID 71141656

IUPAC[4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(n2c(Nc3ccccc3F)nc3cnc(Nc4ccc(O)cc4)nc32)CC1
InChIInChI=1S/C24H24FN7O3/c25-18-3-1-2-4-19(18)29-23-30-20-13-26-22(27-14-7-11-17(33)12-8-14)31-21(20)32(23)16-9-5-15(6-10-16)28-24(34)35/h1-4,7-8,11-13,15-16,28,33H,5-6,9-10H2,(H,29,30)(H,34,35)(H,26,27,31)
InChIKeyZAIOVPDMWXBBAB-UHFFFAOYSA-N
MW477.50 g/mol
LogP4.91
Rot. Bonds6

About [4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid

[4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid (PubChem CID 71141656) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is [4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid
PubChem CID71141656
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name[4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(n2c(Nc3ccccc3F)nc3cnc(Nc4ccc(O)cc4)nc32)CC1
InChIInChI=1S/C24H24FN7O3/c25-18-3-1-2-4-19(18)29-23-30-20-13-26-22(27-14-7-11-17(33)12-8-14)31-21(20)32(23)16-9-5-15(6-10-16)28-24(34)35/h1-4,7-8,11-13,15-16,28,33H,5-6,9-10H2,(H,29,30)(H,34,35)(H,26,27,31)
InChIKeyZAIOVPDMWXBBAB-UHFFFAOYSA-N
XLogP4.91
TPSA137.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid (CID 71141656) is [4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid is O=C(O)NC1CCC(n2c(Nc3ccccc3F)nc3cnc(Nc4ccc(O)cc4)nc32)CC1.
What is the InChIKey of [4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid?
The InChIKey is ZAIOVPDMWXBBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3/c25-18-3-1-2-4-19(18)29-23-30-20-13-26-22(27-14-7-11-17(33)12-8-14)31-21(20)32(23)16-9-5-15(6-10-16)28-24(34)35/h1-4,7-8,11-13,15-16,28,33H,5-6,9-10H2,(H,29,30)(H,34,35)(H,26,27,31).
What are the key properties of [4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid?
[4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid has a molecular weight of 477.50 g/mol, XLogP of 4.91, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-(2-fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 71141656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).