2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine

C21H21Cl2FN6 — CID 170732994

IUPAC2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine
SMILESCN1CCN(c2nc(Cl)nc3c2nc(-c2ccccc2Cl)n3C23CC(F)(C2)C3)CC1
InChIInChI=1S/C21H21Cl2FN6/c1-28-6-8-29(9-7-28)17-15-18(27-19(23)26-17)30(21-10-20(24,11-21)12-21)16(25-15)13-4-2-3-5-14(13)22/h2-5H,6-12H2,1H3
InChIKeyGUXYWKNFOXVIHA-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.15
Rot. Bonds3

About 2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine

2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine (PubChem CID 170732994) has the molecular formula C21H21Cl2FN6 and a molecular weight of 447.35 g/mol. Its IUPAC name is 2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine.

Molecular Properties

Compound Name2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine
PubChem CID170732994
Molecular FormulaC21H21Cl2FN6
Molecular Weight447.35 g/mol
Exact Mass446.12
IUPAC Name2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine
SMILESCN1CCN(c2nc(Cl)nc3c2nc(-c2ccccc2Cl)n3C23CC(F)(C2)C3)CC1
InChIInChI=1S/C21H21Cl2FN6/c1-28-6-8-29(9-7-28)17-15-18(27-19(23)26-17)30(21-10-20(24,11-21)12-21)16(25-15)13-4-2-3-5-14(13)22/h2-5H,6-12H2,1H3
InChIKeyGUXYWKNFOXVIHA-UHFFFAOYSA-N
XLogP4.15
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine with MolForge

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Related Compounds

[1-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]cyclopropyl]methanol
CID 58459058
3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile
CID 71138354
(2S)-2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol
CID 118722126
(2R)-2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propan-1-ol
CID 53476894
8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride
CID 162317431
8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine
CID 59374652
2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride
CID 67446835
2,5-dichloro-3-(4-methylpiperazin-1-yl)quinoxaline
CID 141114879
8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine
CID 59374609
1-(2-chlorophenyl)-6-fluoro-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 71295682
1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride
CID 67433959
8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
CID 68603392

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine?
The IUPAC name of 2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine (CID 170732994) is 2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine.
What is the SMILES notation for 2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine?
The canonical SMILES for 2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine is CN1CCN(c2nc(Cl)nc3c2nc(-c2ccccc2Cl)n3C23CC(F)(C2)C3)CC1.
What is the InChIKey of 2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine?
The InChIKey is GUXYWKNFOXVIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN6/c1-28-6-8-29(9-7-28)17-15-18(27-19(23)26-17)30(21-10-20(24,11-21)12-21)16(25-15)13-4-2-3-5-14(13)22/h2-5H,6-12H2,1H3.
What are the key properties of 2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine?
2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine has a molecular weight of 447.35 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine is sourced from PubChem (CID 170732994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).