2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine

C22H20Cl3N5 — CID 69403255

IUPAC2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine
SMILESCCNC(C)(C)c1ncnc2c1nc(-c1ccc(Cl)cc1Cl)n2-c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl3N5/c1-4-28-22(2,3)19-18-21(27-12-26-19)30(15-8-5-13(23)6-9-15)20(29-18)16-10-7-14(24)11-17(16)25/h5-12,28H,4H2,1-3H3
InChIKeyZYORVEGRUUDYOD-UHFFFAOYSA-N
MW460.80 g/mol
LogP6.29
Rot. Bonds5

About 2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine

2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine (PubChem CID 69403255) has the molecular formula C22H20Cl3N5 and a molecular weight of 460.80 g/mol. Its IUPAC name is 2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine.

Molecular Properties

Compound Name2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine
PubChem CID69403255
Molecular FormulaC22H20Cl3N5
Molecular Weight460.80 g/mol
Exact Mass459.08
IUPAC Name2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine
SMILESCCNC(C)(C)c1ncnc2c1nc(-c1ccc(Cl)cc1Cl)n2-c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl3N5/c1-4-28-22(2,3)19-18-21(27-12-26-19)30(15-8-5-13(23)6-9-15)20(29-18)16-10-7-14(24)11-17(16)25/h5-12,28H,4H2,1-3H3
InChIKeyZYORVEGRUUDYOD-UHFFFAOYSA-N
XLogP6.29
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate
CID 154648289
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
1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide
CID 58721773
2-tert-butyl-5-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3-oxazole
CID 69190558
4-tert-butyl-2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-ethylimidazol-4-yl]-1,3-oxazole
CID 59786164
N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide
CID 71714623
N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane
CID 154648338
8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine
CID 159341706
(3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
CID 71459198
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazo[4,5-d]pyridazine
CID 141103308

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine?
The IUPAC name of 2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine (CID 69403255) is 2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine.
What is the SMILES notation for 2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine?
The canonical SMILES for 2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine is CCNC(C)(C)c1ncnc2c1nc(-c1ccc(Cl)cc1Cl)n2-c1ccc(Cl)cc1.
What is the InChIKey of 2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine?
The InChIKey is ZYORVEGRUUDYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N5/c1-4-28-22(2,3)19-18-21(27-12-26-19)30(15-8-5-13(23)6-9-15)20(29-18)16-10-7-14(24)11-17(16)25/h5-12,28H,4H2,1-3H3.
What are the key properties of 2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine?
2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine has a molecular weight of 460.80 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine is sourced from PubChem (CID 69403255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).