2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid

C28H32N6O2 — CID 53320332

IUPAC2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid
SMILESCN(Cc1ccccc1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C28H32N6O2/c1-33(17-21-8-4-2-5-9-21)26-25-27(34(19-30-25)18-24(35)36)32-28(31-26)29-16-20-12-14-23(15-13-20)22-10-6-3-7-11-22/h2,4-5,8-9,12-15,19,22H,3,6-7,10-11,16-18H2,1H3,(H,35,36)(H,29,31,32)
InChIKeyUIBJQACCYHRCLF-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.21
Rot. Bonds9

About 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid

2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid (PubChem CID 53320332) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid
PubChem CID53320332
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid
SMILESCN(Cc1ccccc1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C28H32N6O2/c1-33(17-21-8-4-2-5-9-21)26-25-27(34(19-30-25)18-24(35)36)32-28(31-26)29-16-20-12-14-23(15-13-20)22-10-6-3-7-11-22/h2,4-5,8-9,12-15,19,22H,3,6-7,10-11,16-18H2,1H3,(H,35,36)(H,29,31,32)
InChIKeyUIBJQACCYHRCLF-UHFFFAOYSA-N
XLogP5.21
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid (CID 53320332) is 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid is CN(Cc1ccccc1)c1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
The InChIKey is UIBJQACCYHRCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-33(17-21-8-4-2-5-9-21)26-25-27(34(19-30-25)18-24(35)36)32-28(31-26)29-16-20-12-14-23(15-13-20)22-10-6-3-7-11-22/h2,4-5,8-9,12-15,19,22H,3,6-7,10-11,16-18H2,1H3,(H,35,36)(H,29,31,32).
What are the key properties of 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid has a molecular weight of 484.60 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid is sourced from PubChem (CID 53320332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).