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

C24H30N6O3 — CID 70651957

IUPAC2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid
SMILESCCCCNc1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C24H30N6O3/c1-2-3-13-25-21-20-22(30(15-26-20)14-19(31)32)28-24(27-21)29-23(33)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h9-12,15-16H,2-8,13-14H2,1H3,(H,31,32)(H2,25,27,28,29,33)
InChIKeyDGSGWSBJULLQEK-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.42
Rot. Bonds9

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

2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid (PubChem CID 70651957) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid
PubChem CID70651957
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid
SMILESCCCCNc1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C24H30N6O3/c1-2-3-13-25-21-20-22(30(15-26-20)14-19(31)32)28-24(27-21)29-23(33)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h9-12,15-16H,2-8,13-14H2,1H3,(H,31,32)(H2,25,27,28,29,33)
InChIKeyDGSGWSBJULLQEK-UHFFFAOYSA-N
XLogP4.42
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid (CID 70651957) is 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid is CCCCNc1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid?
The InChIKey is DGSGWSBJULLQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-2-3-13-25-21-20-22(30(15-26-20)14-19(31)32)28-24(27-21)29-23(33)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h9-12,15-16H,2-8,13-14H2,1H3,(H,31,32)(H2,25,27,28,29,33).
What are the key properties of 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid?
2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid has a molecular weight of 450.54 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid is sourced from PubChem (CID 70651957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).