N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide

C28H30Cl2N6O — CID 155533651

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H30Cl2N6O/c1-28(2,3)16-23(37)33-19-12-14-35(15-13-19)26-24-27(32-17-31-26)36(20-10-8-18(29)9-11-20)25(34-24)21-6-4-5-7-22(21)30/h4-11,17,19H,12-16H2,1-3H3,(H,33,37)
InChIKeyJRHWZHMYEZGAQP-UHFFFAOYSA-N
MW537.50 g/mol
LogP6.31
Rot. Bonds5

About N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide (PubChem CID 155533651) has the molecular formula C28H30Cl2N6O and a molecular weight of 537.50 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide
PubChem CID155533651
Molecular FormulaC28H30Cl2N6O
Molecular Weight537.50 g/mol
Exact Mass536.19
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H30Cl2N6O/c1-28(2,3)16-23(37)33-19-12-14-35(15-13-19)26-24-27(32-17-31-26)36(20-10-8-18(29)9-11-20)25(34-24)21-6-4-5-7-22(21)30/h4-11,17,19H,12-16H2,1-3H3,(H,33,37)
InChIKeyJRHWZHMYEZGAQP-UHFFFAOYSA-N
XLogP6.31
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Duvelisib
CID 50905713
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
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190877
Diphenyl purine derivative 1
CID 71714624
N-Desethyl otenabant
CID 10480380
9-(4-chlorophenyl)-N-cyclohexyl-8-(2,4-dichlorophenyl)-9H-purin-6-amine
CID 25190876
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190878

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide (CID 155533651) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide?
The InChIKey is JRHWZHMYEZGAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O/c1-28(2,3)16-23(37)33-19-12-14-35(15-13-19)26-24-27(32-17-31-26)36(20-10-8-18(29)9-11-20)25(34-24)21-6-4-5-7-22(21)30/h4-11,17,19H,12-16H2,1-3H3,(H,33,37).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide has a molecular weight of 537.50 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 155533651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).