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

C26H36N6O2 — CID 71770073

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCC(C)C)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H36N6O2/c1-4-34-22(33)16-32-17-29-23-24(27-14-18(2)3)30-26(31-25(23)32)28-15-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h10-13,17-18,20H,4-9,14-16H2,1-3H3,(H2,27,28,30,31)
InChIKeyWDCLYVHWHVGTDZ-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.12
Rot. Bonds10

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

ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetate (PubChem CID 71770073) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetate
PubChem CID71770073
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCC(C)C)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H36N6O2/c1-4-34-22(33)16-32-17-29-23-24(27-14-18(2)3)30-26(31-25(23)32)28-15-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h10-13,17-18,20H,4-9,14-16H2,1-3H3,(H2,27,28,30,31)
InChIKeyWDCLYVHWHVGTDZ-UHFFFAOYSA-N
XLogP5.12
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.12
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-(2-methylpropylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetate (CID 71770073) is ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(NCC(C)C)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetate?
The InChIKey is WDCLYVHWHVGTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-4-34-22(33)16-32-17-29-23-24(27-14-18(2)3)30-26(31-25(23)32)28-15-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h10-13,17-18,20H,4-9,14-16H2,1-3H3,(H2,27,28,30,31).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetate has a molecular weight of 464.61 g/mol, XLogP of 5.12, 10 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-(2-methylpropylamino)purin-9-yl]acetate is sourced from PubChem (CID 71770073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).