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

C24H22Cl2N6O — CID 71459197

IUPAC1-[(3R)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H22Cl2N6O/c1-15(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/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,27,28,29)/t17-/m1/s1
InChIKeyCSVGRORMDAKMJR-QGZVFWFLSA-N
MW481.39 g/mol
LogP5.21
Rot. Bonds4

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

1-[(3R)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone (PubChem CID 71459197) has the molecular formula C24H22Cl2N6O and a molecular weight of 481.39 g/mol. Its IUPAC name is 1-[(3R)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
PubChem CID71459197
Molecular FormulaC24H22Cl2N6O
Molecular Weight481.39 g/mol
Exact Mass480.12
IUPAC Name1-[(3R)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H22Cl2N6O/c1-15(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/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,27,28,29)/t17-/m1/s1
InChIKeyCSVGRORMDAKMJR-QGZVFWFLSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone (CID 71459197) is 1-[(3R)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(3R)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is CSVGRORMDAKMJR-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H22Cl2N6O/c1-15(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/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,27,28,29)/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone?
1-[(3R)-3-[[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-[(3R)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 71459197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).