2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine

C21H24ClF3N6 — CID 177060280

IUPAC2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine
SMILESCc1nc2c(N3CCN(C(C)c4ccc(C(F)(F)F)cc4)CC3C)nc(Cl)nc2n1C
InChIInChI=1S/C21H24ClF3N6/c1-12-11-30(13(2)15-5-7-16(8-6-15)21(23,24)25)9-10-31(12)19-17-18(27-20(22)28-19)29(4)14(3)26-17/h5-8,12-13H,9-11H2,1-4H3
InChIKeyAADNFNHFOMBTKR-UHFFFAOYSA-N
MW452.91 g/mol
LogP4.62
Rot. Bonds3

About 2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine

2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine (PubChem CID 177060280) has the molecular formula C21H24ClF3N6 and a molecular weight of 452.91 g/mol. Its IUPAC name is 2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine.

Molecular Properties

Compound Name2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine
PubChem CID177060280
Molecular FormulaC21H24ClF3N6
Molecular Weight452.91 g/mol
Exact Mass452.17
IUPAC Name2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine
SMILESCc1nc2c(N3CCN(C(C)c4ccc(C(F)(F)F)cc4)CC3C)nc(Cl)nc2n1C
InChIInChI=1S/C21H24ClF3N6/c1-12-11-30(13(2)15-5-7-16(8-6-15)21(23,24)25)9-10-31(12)19-17-18(27-20(22)28-19)29(4)14(3)26-17/h5-8,12-13H,9-11H2,1-4H3
InChIKeyAADNFNHFOMBTKR-UHFFFAOYSA-N
XLogP4.62
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine
CID 170615361
6-[4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane
CID 170615267
2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane
CID 176716994
ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156645206
6-[4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-3,8,9-trimethylpurin-2-one
CID 176717053
6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-9-methylpurine
CID 170450183
7-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-5-chloro-2,3-dimethylimidazo[4,5-b]pyridine
CID 176717007
3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine
CID 86887618
2-chloro-6-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purine
CID 170434387
9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one
CID 176717066
4-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-chloro-1-methylpyrazolo[5,4-d]pyrimidine
CID 170615235
4-(2-chloro-8,9-dimethylpurin-6-yl)morpholine
CID 59806507

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine?
The IUPAC name of 2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine (CID 177060280) is 2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine.
What is the SMILES notation for 2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine?
The canonical SMILES for 2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine is Cc1nc2c(N3CCN(C(C)c4ccc(C(F)(F)F)cc4)CC3C)nc(Cl)nc2n1C.
What is the InChIKey of 2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine?
The InChIKey is AADNFNHFOMBTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N6/c1-12-11-30(13(2)15-5-7-16(8-6-15)21(23,24)25)9-10-31(12)19-17-18(27-20(22)28-19)29(4)14(3)26-17/h5-8,12-13H,9-11H2,1-4H3.
What are the key properties of 2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine?
2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine has a molecular weight of 452.91 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine is sourced from PubChem (CID 177060280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).