1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone

C50H48Cl4N12O2 — CID 157279977

IUPAC1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1.CCCC(=O)N1CCCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H26Cl2N6O.C24H22Cl2N6O/c1-2-6-22(35)33-14-5-7-18(15-33)31-24-23-26(30-16-29-24)34(19-12-10-17(27)11-13-19)25(32-23)20-8-3-4-9-21(20)28;1-15(33)31-12-4-5-17(13-31)29-22-21-24(28-14-27-22)32(18-10-8-16(25)9-11-18)23(30-21)19-6-2-3-7-20(19)26/h3-4,8-13,16,18H,2,5-7,14-15H2,1H3,(H,29,30,31);2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,27,28,29)
InChIKeyAZNYPRPJIYOEJZ-UHFFFAOYSA-N
MW990.83 g/mol
LogP11.20
Rot. Bonds10

About 1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone

1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone (PubChem CID 157279977) has the molecular formula C50H48Cl4N12O2 and a molecular weight of 990.83 g/mol. Its IUPAC name is 1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
PubChem CID157279977
Molecular FormulaC50H48Cl4N12O2
Molecular Weight990.83 g/mol
Exact Mass988.28
IUPAC Name1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1.CCCC(=O)N1CCCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H26Cl2N6O.C24H22Cl2N6O/c1-2-6-22(35)33-14-5-7-18(15-33)31-24-23-26(30-16-29-24)34(19-12-10-17(27)11-13-19)25(32-23)20-8-3-4-9-21(20)28;1-15(33)31-12-4-5-17(13-31)29-22-21-24(28-14-27-22)32(18-10-8-16(25)9-11-18)23(30-21)19-6-2-3-7-20(19)26/h3-4,8-13,16,18H,2,5-7,14-15H2,1H3,(H,29,30,31);2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,27,28,29)
InChIKeyAZNYPRPJIYOEJZ-UHFFFAOYSA-N
XLogP11.20
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.83
LogP ≤ 511.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-(9-(4-chlorophenyl)-8-(2-chlorophenyl)-9H-purin-6-yl)-4-ethylaminopiperidine-4-carboxylic acid amide
CID 10052040
Diphenyl purine derivative 2
CID 72713199
Otenabant hydrochloride
CID 16223963
Diphenyl purine derivative 4
CID 72712999
Diphenyl purine derivative 5
CID 72713196
Diphenyl purine derivative 3
CID 72713197
N-Desethyl otenabant
CID 10480380
N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzamide
CID 71455551
1-[4-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]pentan-1-one
CID 135156282
1-[4-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 135156335
1-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea
CID 146257099
1-[4-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 145985098

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone (CID 157279977) is 1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1.CCCC(=O)N1CCCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is AZNYPRPJIYOEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O.C24H22Cl2N6O/c1-2-6-22(35)33-14-5-7-18(15-33)31-24-23-26(30-16-29-24)34(19-12-10-17(27)11-13-19)25(32-23)20-8-3-4-9-21(20)28;1-15(33)31-12-4-5-17(13-31)29-22-21-24(28-14-27-22)32(18-10-8-16(25)9-11-18)23(30-21)19-6-2-3-7-20(19)26/h3-4,8-13,16,18H,2,5-7,14-15H2,1H3,(H,29,30,31);2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,27,28,29).
What are the key properties of 1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone?
1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 990.83 g/mol, XLogP of 11.20, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]butan-1-one;1-[3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 157279977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).