2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine

C24H25ClF6N6 — CID 170615361

IUPAC2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine
SMILESCc1nc2c(N3CCN(C(c4ccc(C(F)(F)F)c(F)c4)C4CC(F)(F)C4)CC3C)nc(Cl)nc2n1C
InChIInChI=1S/C24H25ClF6N6/c1-12-11-36(6-7-37(12)21-18-20(33-22(25)34-21)35(3)13(2)32-18)19(15-9-23(27,28)10-15)14-4-5-16(17(26)8-14)24(29,30)31/h4-5,8,12,15,19H,6-7,9-11H2,1-3H3
InChIKeyHJJDYSBJWVTFEL-UHFFFAOYSA-N
MW546.95 g/mol
LogP5.78
Rot. Bonds4

About 2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine

2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine (PubChem CID 170615361) has the molecular formula C24H25ClF6N6 and a molecular weight of 546.95 g/mol. Its IUPAC name is 2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine.

Molecular Properties

Compound Name2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine
PubChem CID170615361
Molecular FormulaC24H25ClF6N6
Molecular Weight546.95 g/mol
Exact Mass546.17
IUPAC Name2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine
SMILESCc1nc2c(N3CCN(C(c4ccc(C(F)(F)F)c(F)c4)C4CC(F)(F)C4)CC3C)nc(Cl)nc2n1C
InChIInChI=1S/C24H25ClF6N6/c1-12-11-36(6-7-37(12)21-18-20(33-22(25)34-21)35(3)13(2)32-18)19(15-9-23(27,28)10-15)14-4-5-16(17(26)8-14)24(29,30)31/h4-5,8,12,15,19H,6-7,9-11H2,1-3H3
InChIKeyHJJDYSBJWVTFEL-UHFFFAOYSA-N
XLogP5.78
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.95
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine
CID 177060280
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-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-8,9-dimethylpurine;ethane;oxolane
CID 170615267
[6-[(5R)-4-[(3-chloro-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurin-2-yl]hydrazine
CID 170615287
2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine
CID 170615368
2-chloro-6-[(2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purine
CID 170433832
7-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-5-chloro-2,3-dimethylimidazo[4,5-b]pyridine
CID 176717007
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
6-[4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)-3H-purin-2-one;ethane
CID 176717048
6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-chloro-9-methylpurine
CID 170450183
4-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433080
2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane
CID 176716994

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine?
The IUPAC name of 2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine (CID 170615361) is 2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine.
What is the SMILES notation for 2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine?
The canonical SMILES for 2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine is Cc1nc2c(N3CCN(C(c4ccc(C(F)(F)F)c(F)c4)C4CC(F)(F)C4)CC3C)nc(Cl)nc2n1C.
What is the InChIKey of 2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine?
The InChIKey is HJJDYSBJWVTFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF6N6/c1-12-11-36(6-7-37(12)21-18-20(33-22(25)34-21)35(3)13(2)32-18)19(15-9-23(27,28)10-15)14-4-5-16(17(26)8-14)24(29,30)31/h4-5,8,12,15,19H,6-7,9-11H2,1-3H3.
What are the key properties of 2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine?
2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine has a molecular weight of 546.95 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[(3,3-difluorocyclobutyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-8,9-dimethylpurine is sourced from PubChem (CID 170615361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).