4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid

C19H21N5O3 — CID 5329570

IUPAC4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C19H21N5O3/c25-18(26)13-6-8-14(9-7-13)22-19-23-16-15(20-11-21-16)17(24-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H,25,26)(H2,20,21,22,23,24)
InChIKeyTVEHBRDXVINFRZ-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.75
Rot. Bonds6

About 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid

4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid (PubChem CID 5329570) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid
PubChem CID5329570
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C19H21N5O3/c25-18(26)13-6-8-14(9-7-13)22-19-23-16-15(20-11-21-16)17(24-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H,25,26)(H2,20,21,22,23,24)
InChIKeyTVEHBRDXVINFRZ-UHFFFAOYSA-N
XLogP3.75
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid (CID 5329570) is 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid?
The InChIKey is TVEHBRDXVINFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c25-18(26)13-6-8-14(9-7-13)22-19-23-16-15(20-11-21-16)17(24-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H,25,26)(H2,20,21,22,23,24).
What are the key properties of 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid?
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid has a molecular weight of 367.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzoic acid is sourced from PubChem (CID 5329570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).