ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate

C27H38N6O2 — CID 71770074

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCCC(C)C)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H38N6O2/c1-4-35-23(34)17-33-18-30-24-25(28-15-14-19(2)3)31-27(32-26(24)33)29-16-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h10-13,18-19,21H,4-9,14-17H2,1-3H3,(H2,28,29,31,32)
InChIKeyRZEBJZJKDLSJDS-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.51
Rot. Bonds11

About ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate

ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate (PubChem CID 71770074) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate
PubChem CID71770074
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCCC(C)C)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H38N6O2/c1-4-35-23(34)17-33-18-30-24-25(28-15-14-19(2)3)31-27(32-26(24)33)29-16-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h10-13,18-19,21H,4-9,14-17H2,1-3H3,(H2,28,29,31,32)
InChIKeyRZEBJZJKDLSJDS-UHFFFAOYSA-N
XLogP5.51
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate (CID 71770074) is ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(NCCC(C)C)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate?
The InChIKey is RZEBJZJKDLSJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-4-35-23(34)17-33-18-30-24-25(28-15-14-19(2)3)31-27(32-26(24)33)29-16-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h10-13,18-19,21H,4-9,14-17H2,1-3H3,(H2,28,29,31,32).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate has a molecular weight of 478.64 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetate is sourced from PubChem (CID 71770074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).