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

C22H26ClN5O2 — CID 56595891

IUPACethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Cl)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C22H26ClN5O2/c1-2-30-18(29)13-28-14-25-19-20(23)26-22(27-21(19)28)24-12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h8-11,14,16H,2-7,12-13H2,1H3,(H,24,26,27)
InChIKeyAACYXLOMYIGEGH-UHFFFAOYSA-N
MW427.94 g/mol
LogP4.70
Rot. Bonds7

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

ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate (PubChem CID 56595891) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate
PubChem CID56595891
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Nameethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Cl)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C22H26ClN5O2/c1-2-30-18(29)13-28-14-25-19-20(23)26-22(27-21(19)28)24-12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h8-11,14,16H,2-7,12-13H2,1H3,(H,24,26,27)
InChIKeyAACYXLOMYIGEGH-UHFFFAOYSA-N
XLogP4.70
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CID 10137573
2,6,9-Trisubstituted purine deriv. 11
CID 6538916
tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate
CID 45482883
Glycine, N-[[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-phenyl-4-piperidinyl]amino]carbonyl]-, ethyl ester
CID 71450190
Butanoic acid, 2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-, (2R)-
CID 3013831
6-{[(1r)-1-Cyclobutylethyl]amino}-8-{[(1s)-1-phenylpropyl]amino}--7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 118558528
[5-tert-Butyl-3-(2-chloro-benzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ylamino]-acetic acid ethyl ester
CID 645582
(6-Chloro-2-phenyl-imidazo[1,2-a]pyridin-3-ylamino)-acetic acid ethyl ester
CID 860305
(3-Benzyl-5-tert-butyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ylamino)-acetic acid ethyl ester
CID 1433950
4-[9-[[4-(2-Chlorophenyl)phenyl]methyl]-8-methylpurin-6-yl]morpholine
CID 132502926
4-[9-[[4-(4-Methylphenyl)phenyl]methyl]purin-6-yl]morpholine
CID 137636423
4-[9-[[4-(4-Chlorophenyl)phenyl]methyl]-8-methylpurin-6-yl]morpholine
CID 137642556

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate (CID 56595891) is ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(Cl)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate?
The InChIKey is AACYXLOMYIGEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-2-30-18(29)13-28-14-25-19-20(23)26-22(27-21(19)28)24-12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h8-11,14,16H,2-7,12-13H2,1H3,(H,24,26,27).
What are the key properties of ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate?
ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate has a molecular weight of 427.94 g/mol, XLogP of 4.70, 7 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-cyclohexylphenyl)methylamino]purin-9-yl]acetate is sourced from PubChem (CID 56595891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).