[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate

C31H44N6O4 — CID 71770332

IUPAC[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C31H44N6O4/c1-21(2)15-16-32-27-26-28(37(19-34-26)18-25(38)40-20-41-29(39)31(3,4)5)36-30(35-27)33-17-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h11-14,19,21,23H,6-10,15-18,20H2,1-5H3,(H2,32,33,35,36)
InChIKeyWIGPSAFPPXXTGP-UHFFFAOYSA-N
MW564.73 g/mol
LogP6.03
Rot. Bonds12

About [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate

[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 71770332) has the molecular formula C31H44N6O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID71770332
Molecular FormulaC31H44N6O4
Molecular Weight564.73 g/mol
Exact Mass564.34
IUPAC Name[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C31H44N6O4/c1-21(2)15-16-32-27-26-28(37(19-34-26)18-25(38)40-20-41-29(39)31(3,4)5)36-30(35-27)33-17-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h11-14,19,21,23H,6-10,15-18,20H2,1-5H3,(H2,32,33,35,36)
InChIKeyWIGPSAFPPXXTGP-UHFFFAOYSA-N
XLogP6.03
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (CID 71770332) is [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is CC(C)CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is WIGPSAFPPXXTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O4/c1-21(2)15-16-32-27-26-28(37(19-34-26)18-25(38)40-20-41-29(39)31(3,4)5)36-30(35-27)33-17-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h11-14,19,21,23H,6-10,15-18,20H2,1-5H3,(H2,32,33,35,36).
What are the key properties of [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 564.73 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71770332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).