2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid

C27H28N6O3 — CID 53316473

IUPAC2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H28N6O3/c34-22(35)16-33-17-29-23-24(28-15-18-7-3-1-4-8-18)30-27(31-25(23)33)32-26(36)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1,3-4,7-8,11-14,17,19H,2,5-6,9-10,15-16H2,(H,34,35)(H2,28,30,31,32,36)
InChIKeyXLDAINVBUZANKA-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.82
Rot. Bonds8

About 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid

2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid (PubChem CID 53316473) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid
PubChem CID53316473
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H28N6O3/c34-22(35)16-33-17-29-23-24(28-15-18-7-3-1-4-8-18)30-27(31-25(23)33)32-26(36)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1,3-4,7-8,11-14,17,19H,2,5-6,9-10,15-16H2,(H,34,35)(H2,28,30,31,32,36)
InChIKeyXLDAINVBUZANKA-UHFFFAOYSA-N
XLogP4.82
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid (CID 53316473) is 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid?
The InChIKey is XLDAINVBUZANKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c34-22(35)16-33-17-29-23-24(28-15-18-7-3-1-4-8-18)30-27(31-25(23)33)32-26(36)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1,3-4,7-8,11-14,17,19H,2,5-6,9-10,15-16H2,(H,34,35)(H2,28,30,31,32,36).
What are the key properties of 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid?
2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid has a molecular weight of 484.56 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid is sourced from PubChem (CID 53316473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).