acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate

C28H32N6O5 — CID 71770462

IUPACacetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
SMILESCC(=O)OCOC(=O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C28H32N6O5/c1-19(35)38-18-39-24(36)16-34-17-31-25-26(29-15-23-8-5-13-37-23)32-28(33-27(25)34)30-14-20-9-11-22(12-10-20)21-6-3-2-4-7-21/h5,8-13,17,21H,2-4,6-7,14-16,18H2,1H3,(H2,29,30,32,33)
InChIKeyRLWOOQFUBMWCIA-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.76
Rot. Bonds11

About acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate

acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate (PubChem CID 71770462) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
PubChem CID71770462
Molecular FormulaC28H32N6O5
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC Nameacetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
SMILESCC(=O)OCOC(=O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C28H32N6O5/c1-19(35)38-18-39-24(36)16-34-17-31-25-26(29-15-23-8-5-13-37-23)32-28(33-27(25)34)30-14-20-9-11-22(12-10-20)21-6-3-2-4-7-21/h5,8-13,17,21H,2-4,6-7,14-16,18H2,1H3,(H2,29,30,32,33)
InChIKeyRLWOOQFUBMWCIA-UHFFFAOYSA-N
XLogP4.76
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate?
The IUPAC name of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate (CID 71770462) is acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate.
What is the SMILES notation for acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate?
The canonical SMILES for acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate is CC(=O)OCOC(=O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate?
The InChIKey is RLWOOQFUBMWCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5/c1-19(35)38-18-39-24(36)16-34-17-31-25-26(29-15-23-8-5-13-37-23)32-28(33-27(25)34)30-14-20-9-11-22(12-10-20)21-6-3-2-4-7-21/h5,8-13,17,21H,2-4,6-7,14-16,18H2,1H3,(H2,29,30,32,33).
What are the key properties of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate?
acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate has a molecular weight of 532.60 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate is sourced from PubChem (CID 71770462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).