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

C32H36N6O7 — CID 71770458

IUPAC[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C32H36N6O7/c1-32(2,3)30(40)44-20-43-26(39)18-37-19-34-27-28(37)35-31(36-29(27)45-25-15-13-24(14-16-25)38(41)42)33-17-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h9-16,19,22H,4-8,17-18,20H2,1-3H3,(H,33,35,36)
InChIKeyIPRMDHWDQMGATK-UHFFFAOYSA-N
MW616.68 g/mol
LogP6.28
Rot. Bonds11

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

[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 71770458) has the molecular formula C32H36N6O7 and a molecular weight of 616.68 g/mol. Its IUPAC name is [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID71770458
Molecular FormulaC32H36N6O7
Molecular Weight616.68 g/mol
Exact Mass616.26
IUPAC Name[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C32H36N6O7/c1-32(2,3)30(40)44-20-43-26(39)18-37-19-34-27-28(37)35-31(36-29(27)45-25-15-13-24(14-16-25)38(41)42)33-17-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h9-16,19,22H,4-8,17-18,20H2,1-3H3,(H,33,35,36)
InChIKeyIPRMDHWDQMGATK-UHFFFAOYSA-N
XLogP6.28
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (CID 71770458) is [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is IPRMDHWDQMGATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O7/c1-32(2,3)30(40)44-20-43-26(39)18-37-19-34-27-28(37)35-31(36-29(27)45-25-15-13-24(14-16-25)38(41)42)33-17-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h9-16,19,22H,4-8,17-18,20H2,1-3H3,(H,33,35,36).
What are the key properties of [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 616.68 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71770458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).