2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid

C24H28N6O4 — CID 53325722

IUPAC2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C24H28N6O4/c31-19(32)14-30-15-25-20-21(29-10-12-34-13-11-29)26-24(27-22(20)30)28-23(33)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-14H2,(H,31,32)(H,26,27,28,33)
InChIKeySXACAXLFQKHMCA-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.05
Rot. Bonds6

About 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid

2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid (PubChem CID 53325722) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid
PubChem CID53325722
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C24H28N6O4/c31-19(32)14-30-15-25-20-21(29-10-12-34-13-11-29)26-24(27-22(20)30)28-23(33)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-14H2,(H,31,32)(H,26,27,28,33)
InChIKeySXACAXLFQKHMCA-UHFFFAOYSA-N
XLogP3.05
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid (CID 53325722) is 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid is O=C(O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
The InChIKey is SXACAXLFQKHMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c31-19(32)14-30-15-25-20-21(29-10-12-34-13-11-29)26-24(27-22(20)30)28-23(33)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,15-16H,1-5,10-14H2,(H,31,32)(H,26,27,28,33).
What are the key properties of 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid has a molecular weight of 464.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid is sourced from PubChem (CID 53325722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).