[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate

C31H38N6O5 — CID 71770333

IUPAC[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C31H38N6O5/c1-31(2,3)29(39)42-20-41-25(38)18-37-19-34-26-27(32-17-24-10-7-15-40-24)35-30(36-28(26)37)33-16-21-11-13-23(14-12-21)22-8-5-4-6-9-22/h7,10-15,19,22H,4-6,8-9,16-18,20H2,1-3H3,(H2,32,33,35,36)
InChIKeyZAVWNBADYPORIO-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.78
Rot. Bonds11

About [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate

[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 71770333) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID71770333
Molecular FormulaC31H38N6O5
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Name[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C31H38N6O5/c1-31(2,3)29(39)42-20-41-25(38)18-37-19-34-26-27(32-17-24-10-7-15-40-24)35-30(36-28(26)37)33-16-21-11-13-23(14-12-21)22-8-5-4-6-9-22/h7,10-15,19,22H,4-6,8-9,16-18,20H2,1-3H3,(H2,32,33,35,36)
InChIKeyZAVWNBADYPORIO-UHFFFAOYSA-N
XLogP5.78
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.78
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 [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (CID 71770333) is [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC(=O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is ZAVWNBADYPORIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-31(2,3)29(39)42-20-41-25(38)18-37-19-34-26-27(32-17-24-10-7-15-40-24)35-30(36-28(26)37)33-16-21-11-13-23(14-12-21)22-8-5-4-6-9-22/h7,10-15,19,22H,4-6,8-9,16-18,20H2,1-3H3,(H2,32,33,35,36).
What are the key properties of [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 574.68 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71770333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).