2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine

C26H26Cl3N5 — CID 58155568

IUPAC2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine
SMILESClc1ccc(CCc2ncc3nc(-c4c(Cl)cccc4Cl)n(CCC4CCNCC4)c3n2)cc1
InChIInChI=1S/C26H26Cl3N5/c27-19-7-4-17(5-8-19)6-9-23-31-16-22-25(33-23)34(15-12-18-10-13-30-14-11-18)26(32-22)24-20(28)2-1-3-21(24)29/h1-5,7-8,16,18,30H,6,9-15H2
InChIKeyDFXZBJYMMAVMCX-UHFFFAOYSA-N
MW514.89 g/mol
LogP6.63
Rot. Bonds7

About 2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine

2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine (PubChem CID 58155568) has the molecular formula C26H26Cl3N5 and a molecular weight of 514.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine
PubChem CID58155568
Molecular FormulaC26H26Cl3N5
Molecular Weight514.89 g/mol
Exact Mass513.13
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine
SMILESClc1ccc(CCc2ncc3nc(-c4c(Cl)cccc4Cl)n(CCC4CCNCC4)c3n2)cc1
InChIInChI=1S/C26H26Cl3N5/c27-19-7-4-17(5-8-19)6-9-23-31-16-22-25(33-23)34(15-12-18-10-13-30-14-11-18)26(32-22)24-20(28)2-1-3-21(24)29/h1-5,7-8,16,18,30H,6,9-15H2
InChIKeyDFXZBJYMMAVMCX-UHFFFAOYSA-N
XLogP6.63
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.89
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794263
N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155633
4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile
CID 58155978
3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one
CID 58155529
N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794308
8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794257
N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine
CID 58155715
N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794175
2-[7-chloro-1-(2-piperidin-4-ylethyl)imidazo[4,5-c]quinolin-2-yl]phenol
CID 135531253
7-chloro-2-phenyl-1-(2-piperidin-4-ylethyl)imidazo[4,5-c]quinoline
CID 139938348
4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile
CID 58155874
N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155839

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine (CID 58155568) is 2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine is Clc1ccc(CCc2ncc3nc(-c4c(Cl)cccc4Cl)n(CCC4CCNCC4)c3n2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine?
The InChIKey is DFXZBJYMMAVMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl3N5/c27-19-7-4-17(5-8-19)6-9-23-31-16-22-25(33-23)34(15-12-18-10-13-30-14-11-18)26(32-22)24-20(28)2-1-3-21(24)29/h1-5,7-8,16,18,30H,6,9-15H2.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine?
2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine has a molecular weight of 514.89 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine is sourced from PubChem (CID 58155568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).