ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate

C22H24ClN5O3 — CID 87277754

IUPACethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C22H24ClN5O3/c1-2-31-17(29)12-28-13-24-18-19(23)25-22(26-20(18)28)27-21(30)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,13-14H,2-7,12H2,1H3,(H,25,26,27,30)
InChIKeyXOCBMOIPLOMARF-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.34
Rot. Bonds6

About ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate

ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate (PubChem CID 87277754) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
PubChem CID87277754
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Nameethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C22H24ClN5O3/c1-2-31-17(29)12-28-13-24-18-19(23)25-22(26-20(18)28)27-21(30)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,13-14H,2-7,12H2,1H3,(H,25,26,27,30)
InChIKeyXOCBMOIPLOMARF-UHFFFAOYSA-N
XLogP4.34
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate (CID 87277754) is ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate?
The InChIKey is XOCBMOIPLOMARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-2-31-17(29)12-28-13-24-18-19(23)25-22(26-20(18)28)27-21(30)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,13-14H,2-7,12H2,1H3,(H,25,26,27,30).
What are the key properties of ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate?
ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate has a molecular weight of 441.92 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate is sourced from PubChem (CID 87277754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).