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

C29H32N6O3 — CID 67123115

IUPACethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C29H32N6O3/c1-2-38-24(36)18-35-19-31-25-26(30-17-20-9-5-3-6-10-20)32-29(33-27(25)35)34-28(37)23-15-13-22(14-16-23)21-11-7-4-8-12-21/h3,5-6,9-10,13-16,19,21H,2,4,7-8,11-12,17-18H2,1H3,(H2,30,32,33,34,37)
InChIKeyAZBFMDSBQVIWNQ-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.30
Rot. Bonds9

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

ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate (PubChem CID 67123115) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
PubChem CID67123115
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Nameethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C29H32N6O3/c1-2-38-24(36)18-35-19-31-25-26(30-17-20-9-5-3-6-10-20)32-29(33-27(25)35)34-28(37)23-15-13-22(14-16-23)21-11-7-4-8-12-21/h3,5-6,9-10,13-16,19,21H,2,4,7-8,11-12,17-18H2,1H3,(H2,30,32,33,34,37)
InChIKeyAZBFMDSBQVIWNQ-UHFFFAOYSA-N
XLogP5.30
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate (CID 67123115) is ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate?
The InChIKey is AZBFMDSBQVIWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-2-38-24(36)18-35-19-31-25-26(30-17-20-9-5-3-6-10-20)32-29(33-27(25)35)34-28(37)23-15-13-22(14-16-23)21-11-7-4-8-12-21/h3,5-6,9-10,13-16,19,21H,2,4,7-8,11-12,17-18H2,1H3,(H2,30,32,33,34,37).
What are the key properties of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate?
ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate has a molecular weight of 512.61 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate is sourced from PubChem (CID 67123115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).