4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide

C30H28N6O2 — CID 117093893

IUPAC4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(C4CCCCC4)c3n2)cc1
InChIInChI=1S/C30H28N6O2/c31-27(37)20-11-13-21(14-12-20)28-34-29(26-30(35-28)36(19-32-26)23-7-3-1-4-8-23)33-22-15-17-25(18-16-22)38-24-9-5-2-6-10-24/h2,5-6,9-19,23H,1,3-4,7-8H2,(H2,31,37)(H,33,34,35)
InChIKeyNHILAWBSJCOQPB-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.63
Rot. Bonds7

About 4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide

4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide (PubChem CID 117093893) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide.

Molecular Properties

Compound Name4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide
PubChem CID117093893
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC Name4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(C4CCCCC4)c3n2)cc1
InChIInChI=1S/C30H28N6O2/c31-27(37)20-11-13-21(14-12-20)28-34-29(26-30(35-28)36(19-32-26)23-7-3-1-4-8-23)33-22-15-17-25(18-16-22)38-24-9-5-2-6-10-24/h2,5-6,9-19,23H,1,3-4,7-8H2,(H2,31,37)(H,33,34,35)
InChIKeyNHILAWBSJCOQPB-UHFFFAOYSA-N
XLogP6.63
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide?
The IUPAC name of 4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide (CID 117093893) is 4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide.
What is the SMILES notation for 4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide?
The canonical SMILES for 4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide is NC(=O)c1ccc(-c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(C4CCCCC4)c3n2)cc1.
What is the InChIKey of 4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide?
The InChIKey is NHILAWBSJCOQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2/c31-27(37)20-11-13-21(14-12-20)28-34-29(26-30(35-28)36(19-32-26)23-7-3-1-4-8-23)33-22-15-17-25(18-16-22)38-24-9-5-2-6-10-24/h2,5-6,9-19,23H,1,3-4,7-8H2,(H2,31,37)(H,33,34,35).
What are the key properties of 4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide?
4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide has a molecular weight of 504.59 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide is sourced from PubChem (CID 117093893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).