9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine

C26H27Cl3N6O — CID 154648300

IUPAC9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine
SMILESCC1(C)CC(Nc2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC(C)(C)N1O
InChIInChI=1S/C26H27Cl3N6O/c1-25(2)12-17(13-26(3,4)35(25)36)32-22-21-24(31-14-30-22)34(18-8-5-15(27)6-9-18)23(33-21)19-10-7-16(28)11-20(19)29/h5-11,14,17,36H,12-13H2,1-4H3,(H,30,31,32)
InChIKeyBJMKKIZYTHORAV-UHFFFAOYSA-N
MW545.90 g/mol
LogP7.27
Rot. Bonds4

About 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine

9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine (PubChem CID 154648300) has the molecular formula C26H27Cl3N6O and a molecular weight of 545.90 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine.

Molecular Properties

Compound Name9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine
PubChem CID154648300
Molecular FormulaC26H27Cl3N6O
Molecular Weight545.90 g/mol
Exact Mass544.13
IUPAC Name9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine
SMILESCC1(C)CC(Nc2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC(C)(C)N1O
InChIInChI=1S/C26H27Cl3N6O/c1-25(2)12-17(13-26(3,4)35(25)36)32-22-21-24(31-14-30-22)34(18-8-5-15(27)6-9-18)23(33-21)19-10-7-16(28)11-20(19)29/h5-11,14,17,36H,12-13H2,1-4H3,(H,30,31,32)
InChIKeyBJMKKIZYTHORAV-UHFFFAOYSA-N
XLogP7.27
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.90
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine?
The IUPAC name of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine (CID 154648300) is 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine.
What is the SMILES notation for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine?
The canonical SMILES for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine is CC1(C)CC(Nc2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC(C)(C)N1O.
What is the InChIKey of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine?
The InChIKey is BJMKKIZYTHORAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl3N6O/c1-25(2)12-17(13-26(3,4)35(25)36)32-22-21-24(31-14-30-22)34(18-8-5-15(27)6-9-18)23(33-21)19-10-7-16(28)11-20(19)29/h5-11,14,17,36H,12-13H2,1-4H3,(H,30,31,32).
What are the key properties of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine?
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine has a molecular weight of 545.90 g/mol, XLogP of 7.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine is sourced from PubChem (CID 154648300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).