ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate

C21H16Cl3N5O2 — CID 154648289

IUPACethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate
SMILESCCOC(=O)CNc1ncnc2c1nc(-c1ccc(Cl)cc1Cl)n2-c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl3N5O2/c1-2-31-17(30)10-25-19-18-21(27-11-26-19)29(14-6-3-12(22)4-7-14)20(28-18)15-8-5-13(23)9-16(15)24/h3-9,11H,2,10H2,1H3,(H,25,26,27)
InChIKeyZCPKLTUHBBATIG-UHFFFAOYSA-N
MW476.75 g/mol
LogP5.42
Rot. Bonds6

About ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate

ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate (PubChem CID 154648289) has the molecular formula C21H16Cl3N5O2 and a molecular weight of 476.75 g/mol. Its IUPAC name is ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate
PubChem CID154648289
Molecular FormulaC21H16Cl3N5O2
Molecular Weight476.75 g/mol
Exact Mass475.04
IUPAC Nameethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate
SMILESCCOC(=O)CNc1ncnc2c1nc(-c1ccc(Cl)cc1Cl)n2-c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl3N5O2/c1-2-31-17(30)10-25-19-18-21(27-11-26-19)29(14-6-3-12(22)4-7-14)20(28-18)15-8-5-13(23)9-16(15)24/h3-9,11H,2,10H2,1H3,(H,25,26,27)
InChIKeyZCPKLTUHBBATIG-UHFFFAOYSA-N
XLogP5.42
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.75
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine
CID 69403255
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine
CID 154648300
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)purin-6-amine
CID 164738475
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide
CID 154648331
N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane
CID 154648338
1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide
CID 58721773
8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine
CID 159341706
N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide
CID 71714623
ethyl 2-[(3,5-dichloro-2-pyridinyl)amino]acetate
CID 60811106
1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
CID 71714625
(3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
CID 71459198
ethyl 2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carboxylate
CID 59863038

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate?
The IUPAC name of ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate (CID 154648289) is ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate is CCOC(=O)CNc1ncnc2c1nc(-c1ccc(Cl)cc1Cl)n2-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate?
The InChIKey is ZCPKLTUHBBATIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N5O2/c1-2-31-17(30)10-25-19-18-21(27-11-26-19)29(14-6-3-12(22)4-7-14)20(28-18)15-8-5-13(23)9-16(15)24/h3-9,11H,2,10H2,1H3,(H,25,26,27).
What are the key properties of ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate?
ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate has a molecular weight of 476.75 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate is sourced from PubChem (CID 154648289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).