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

C27H36N6O3 — CID 67123208

IUPACethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
SMILESCCCCN(C)c1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCC
InChIInChI=1S/C27H36N6O3/c1-4-6-16-32(3)24-23-25(33(18-28-23)17-22(34)36-5-2)30-27(29-24)31-26(35)21-14-12-20(13-15-21)19-10-8-7-9-11-19/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,29,30,31,35)
InChIKeyNFBOAFQRGYXKOF-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.93
Rot. Bonds10

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

ethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate (PubChem CID 67123208) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is ethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
PubChem CID67123208
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Nameethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
SMILESCCCCN(C)c1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCC
InChIInChI=1S/C27H36N6O3/c1-4-6-16-32(3)24-23-25(33(18-28-23)17-22(34)36-5-2)30-27(29-24)31-26(35)21-14-12-20(13-15-21)19-10-8-7-9-11-19/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,29,30,31,35)
InChIKeyNFBOAFQRGYXKOF-UHFFFAOYSA-N
XLogP4.93
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate (CID 67123208) is ethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate is CCCCN(C)c1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCC.
What is the InChIKey of ethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate?
The InChIKey is NFBOAFQRGYXKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-4-6-16-32(3)24-23-25(33(18-28-23)17-22(34)36-5-2)30-27(29-24)31-26(35)21-14-12-20(13-15-21)19-10-8-7-9-11-19/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,29,30,31,35).
What are the key properties of ethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate?
ethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate has a molecular weight of 492.62 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[butyl(methyl)amino]-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate is sourced from PubChem (CID 67123208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).