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

C24H22Cl2N6O — CID 71453819

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H22Cl2N6O/c1-15(33)29-17-10-12-31(13-11-17)23-21-24(28-14-27-23)32(18-8-6-16(25)7-9-18)22(30-21)19-4-2-3-5-20(19)26/h2-9,14,17H,10-13H2,1H3,(H,29,33)
InChIKeyNFIJFKQVHKRAJS-UHFFFAOYSA-N
MW481.39 g/mol
LogP4.89
Rot. Bonds4

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]acetamide (PubChem CID 71453819) has the molecular formula C24H22Cl2N6O and a molecular weight of 481.39 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]acetamide
PubChem CID71453819
Molecular FormulaC24H22Cl2N6O
Molecular Weight481.39 g/mol
Exact Mass480.12
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H22Cl2N6O/c1-15(33)29-17-10-12-31(13-11-17)23-21-24(28-14-27-23)32(18-8-6-16(25)7-9-18)22(30-21)19-4-2-3-5-20(19)26/h2-9,14,17H,10-13H2,1H3,(H,29,33)
InChIKeyNFIJFKQVHKRAJS-UHFFFAOYSA-N
XLogP4.89
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 54.89
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
Cgp74514A
CID 2794188
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
(3R)-N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperidine-3-carboxamide
CID 56639529

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]acetamide (CID 71453819) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]acetamide is 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]acetamide?
The InChIKey is NFIJFKQVHKRAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O/c1-15(33)29-17-10-12-31(13-11-17)23-21-24(28-14-27-23)32(18-8-6-16(25)7-9-18)22(30-21)19-4-2-3-5-20(19)26/h2-9,14,17H,10-13H2,1H3,(H,29,33).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]acetamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]acetamide has a molecular weight of 481.39 g/mol, XLogP of 4.89, 4 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]acetamide is sourced from PubChem (CID 71453819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).