3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one

C26H25Cl2FN6O — CID 58155529

IUPAC3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one
SMILESO=C(CCn1c(-c2c(Cl)cccc2Cl)nc2cnc(CCc3ccccc3F)nc21)N1CCNCC1
InChIInChI=1S/C26H25Cl2FN6O/c27-18-5-3-6-19(28)24(18)26-32-21-16-31-22(9-8-17-4-1-2-7-20(17)29)33-25(21)35(26)13-10-23(36)34-14-11-30-12-15-34/h1-7,16,30H,8-15H2
InChIKeyILQALYQXAHTOIF-UHFFFAOYSA-N
MW527.43 g/mol
LogP4.55
Rot. Bonds7

About 3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one

3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one (PubChem CID 58155529) has the molecular formula C26H25Cl2FN6O and a molecular weight of 527.43 g/mol. Its IUPAC name is 3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one
PubChem CID58155529
Molecular FormulaC26H25Cl2FN6O
Molecular Weight527.43 g/mol
Exact Mass526.15
IUPAC Name3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one
SMILESO=C(CCn1c(-c2c(Cl)cccc2Cl)nc2cnc(CCc3ccccc3F)nc21)N1CCNCC1
InChIInChI=1S/C26H25Cl2FN6O/c27-18-5-3-6-19(28)24(18)26-32-21-16-31-22(9-8-17-4-1-2-7-20(17)29)33-25(21)35(26)13-10-23(36)34-14-11-30-12-15-34/h1-7,16,30H,8-15H2
InChIKeyILQALYQXAHTOIF-UHFFFAOYSA-N
XLogP4.55
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[8-(3-fluorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]pentan-1-amine
CID 58155750
3-(2,3-difluorophenyl)-1-piperazin-1-ylpropan-1-one
CID 83925483
3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981575
4-(2-chlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83924216
N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794175
2-(2,3-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402946
3-(2,6-dimethylimidazo[4,5-b]pyridin-3-yl)-1-piperazin-1-ylpropan-1-one
CID 82151411
8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 143663012
N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794308
1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
3-(2-fluorophenyl)-1-[3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 110104760
8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine
CID 58155600

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one (CID 58155529) is 3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one is O=C(CCn1c(-c2c(Cl)cccc2Cl)nc2cnc(CCc3ccccc3F)nc21)N1CCNCC1.
What is the InChIKey of 3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one?
The InChIKey is ILQALYQXAHTOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN6O/c27-18-5-3-6-19(28)24(18)26-32-21-16-31-22(9-8-17-4-1-2-7-20(17)29)33-25(21)35(26)13-10-23(36)34-14-11-30-12-15-34/h1-7,16,30H,8-15H2.
What are the key properties of 3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one?
3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one has a molecular weight of 527.43 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-dichlorophenyl)-2-[2-(2-fluorophenyl)ethyl]purin-9-yl]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 58155529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).