acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate

C27H34N6O5 — CID 71770581

IUPACacetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate
SMILESCC(=O)OCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H34N6O5/c1-19(34)37-18-38-23(35)16-33-17-29-24-25(32-11-13-36-14-12-32)30-27(31-26(24)33)28-15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-10,17,21H,2-6,11-16,18H2,1H3,(H,28,30,31)
InChIKeyGSVIFRCWPZXINA-UHFFFAOYSA-N
MW522.61 g/mol
LogP3.39
Rot. Bonds9

About acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate

acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate (PubChem CID 71770581) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate
PubChem CID71770581
Molecular FormulaC27H34N6O5
Molecular Weight522.61 g/mol
Exact Mass522.26
IUPAC Nameacetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate
SMILESCC(=O)OCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H34N6O5/c1-19(34)37-18-38-23(35)16-33-17-29-24-25(32-11-13-36-14-12-32)30-27(31-26(24)33)28-15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-10,17,21H,2-6,11-16,18H2,1H3,(H,28,30,31)
InChIKeyGSVIFRCWPZXINA-UHFFFAOYSA-N
XLogP3.39
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate 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 acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate?
The IUPAC name of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate (CID 71770581) is acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate.
What is the SMILES notation for acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate?
The canonical SMILES for acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate is CC(=O)OCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate?
The InChIKey is GSVIFRCWPZXINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-19(34)37-18-38-23(35)16-33-17-29-24-25(32-11-13-36-14-12-32)30-27(31-26(24)33)28-15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-10,17,21H,2-6,11-16,18H2,1H3,(H,28,30,31).
What are the key properties of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate?
acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate has a molecular weight of 522.61 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetate is sourced from PubChem (CID 71770581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).