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

C28H28Cl2N6O — CID 72713199

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]cyclopentanecarboxamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C1CCCC1
InChIInChI=1S/C28H28Cl2N6O/c29-19-9-11-21(12-10-19)36-25(22-7-3-4-8-23(22)30)34-24-26(31-17-32-27(24)36)35-15-13-20(14-16-35)33-28(37)18-5-1-2-6-18/h3-4,7-12,17-18,20H,1-2,5-6,13-16H2,(H,33,37)
InChIKeyXCAAVBMCEMDRAB-UHFFFAOYSA-N
MW535.48 g/mol
LogP6.06
Rot. Bonds5

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]cyclopentanecarboxamide (PubChem CID 72713199) has the molecular formula C28H28Cl2N6O and a molecular weight of 535.48 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]cyclopentanecarboxamide
PubChem CID72713199
Molecular FormulaC28H28Cl2N6O
Molecular Weight535.48 g/mol
Exact Mass534.17
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]cyclopentanecarboxamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C1CCCC1
InChIInChI=1S/C28H28Cl2N6O/c29-19-9-11-21(12-10-19)36-25(22-7-3-4-8-23(22)30)34-24-26(31-17-32-27(24)36)35-15-13-20(14-16-35)33-28(37)18-5-1-2-6-18/h3-4,7-12,17-18,20H,1-2,5-6,13-16H2,(H,33,37)
InChIKeyXCAAVBMCEMDRAB-UHFFFAOYSA-N
XLogP6.06
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 56.06
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
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
N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzamide
CID 71455551

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]cyclopentanecarboxamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]cyclopentanecarboxamide (CID 72713199) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]cyclopentanecarboxamide is O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C1CCCC1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]cyclopentanecarboxamide?
The InChIKey is XCAAVBMCEMDRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N6O/c29-19-9-11-21(12-10-19)36-25(22-7-3-4-8-23(22)30)34-24-26(31-17-32-27(24)36)35-15-13-20(14-16-35)33-28(37)18-5-1-2-6-18/h3-4,7-12,17-18,20H,1-2,5-6,13-16H2,(H,33,37).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]cyclopentanecarboxamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]cyclopentanecarboxamide has a molecular weight of 535.48 g/mol, XLogP of 6.06, 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]cyclopentanecarboxamide is sourced from PubChem (CID 72713199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).