1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone

C24H22Cl2N6O — CID 71714625

IUPAC1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H22Cl2N6O/c1-15(33)31-12-10-17(11-13-31)29-22-21-24(28-14-27-22)32(18-8-6-16(25)7-9-18)23(30-21)19-4-2-3-5-20(19)26/h2-9,14,17H,10-13H2,1H3,(H,27,28,29)
InChIKeyUDMXUWFJFGWHFC-UHFFFAOYSA-N
MW481.39 g/mol
LogP5.21
Rot. Bonds4

About 1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone

1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone (PubChem CID 71714625) has the molecular formula C24H22Cl2N6O and a molecular weight of 481.39 g/mol. Its IUPAC name is 1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
PubChem CID71714625
Molecular FormulaC24H22Cl2N6O
Molecular Weight481.39 g/mol
Exact Mass480.12
IUPAC Name1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H22Cl2N6O/c1-15(33)31-12-10-17(11-13-31)29-22-21-24(28-14-27-22)32(18-8-6-16(25)7-9-18)23(30-21)19-4-2-3-5-20(19)26/h2-9,14,17H,10-13H2,1H3,(H,27,28,29)
InChIKeyUDMXUWFJFGWHFC-UHFFFAOYSA-N
XLogP5.21
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
CID 71459198
8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-cyclohexylpurin-6-amine;bis(8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-3-yl]purin-6-amine);8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)purin-6-amine;1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
CID 160529459
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide
CID 135156347
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide
CID 71455551
cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
CID 155565779
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
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 72713633
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide
CID 155547150
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine
CID 154648300
8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine
CID 159341706
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea
CID 135156216

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone (CID 71714625) is 1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is UDMXUWFJFGWHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O/c1-15(33)31-12-10-17(11-13-31)29-22-21-24(28-14-27-22)32(18-8-6-16(25)7-9-18)23(30-21)19-4-2-3-5-20(19)26/h2-9,14,17H,10-13H2,1H3,(H,27,28,29).
What are the key properties of 1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 481.39 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 71714625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).