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

C27H36N6O2 — CID 71770072

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H36N6O2/c1-2-35-23(34)17-33-18-29-24-25(30-22-10-6-7-11-22)31-27(32-26(24)33)28-16-19-12-14-21(15-13-19)20-8-4-3-5-9-20/h12-15,18,20,22H,2-11,16-17H2,1H3,(H2,28,30,31,32)
InChIKeyXXHSXHSSISUJEA-UHFFFAOYSA-N
MW476.63 g/mol
LogP5.40
Rot. Bonds9

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

ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetate (PubChem CID 71770072) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetate
PubChem CID71770072
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H36N6O2/c1-2-35-23(34)17-33-18-29-24-25(30-22-10-6-7-11-22)31-27(32-26(24)33)28-16-19-12-14-21(15-13-19)20-8-4-3-5-9-20/h12-15,18,20,22H,2-11,16-17H2,1H3,(H2,28,30,31,32)
InChIKeyXXHSXHSSISUJEA-UHFFFAOYSA-N
XLogP5.40
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 55.40
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-(cyclopentylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetate (CID 71770072) is ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetate?
The InChIKey is XXHSXHSSISUJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-2-35-23(34)17-33-18-29-24-25(30-22-10-6-7-11-22)31-27(32-26(24)33)28-16-19-12-14-21(15-13-19)20-8-4-3-5-9-20/h12-15,18,20,22H,2-11,16-17H2,1H3,(H2,28,30,31,32).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetate has a molecular weight of 476.63 g/mol, XLogP of 5.40, 9 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-(cyclopentylamino)purin-9-yl]acetate is sourced from PubChem (CID 71770072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).