2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine

C23H28ClF3N6O — CID 170433699

IUPAC2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine
SMILESCc1nc2nc(Cl)nc(N3C[C@@H](C)N(C(c4ccc(OC(F)(F)F)cc4)C(C)C)C[C@@H]3C)c2[nH]1
InChIInChI=1S/C23H28ClF3N6O/c1-12(2)19(16-6-8-17(9-7-16)34-23(25,26)27)32-10-14(4)33(11-13(32)3)21-18-20(29-15(5)28-18)30-22(24)31-21/h6-9,12-14,19H,10-11H2,1-5H3,(H,28,29,30,31)/t13-,14+,19?/m1/s1
InChIKeyIGMFDKNTJPUETJ-YCENCERGSA-N
MW496.97 g/mol
LogP5.51
Rot. Bonds5

About 2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine

2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine (PubChem CID 170433699) has the molecular formula C23H28ClF3N6O and a molecular weight of 496.97 g/mol. Its IUPAC name is 2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine.

Molecular Properties

Compound Name2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine
PubChem CID170433699
Molecular FormulaC23H28ClF3N6O
Molecular Weight496.97 g/mol
Exact Mass496.20
IUPAC Name2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine
SMILESCc1nc2nc(Cl)nc(N3C[C@@H](C)N(C(c4ccc(OC(F)(F)F)cc4)C(C)C)C[C@@H]3C)c2[nH]1
InChIInChI=1S/C23H28ClF3N6O/c1-12(2)19(16-6-8-17(9-7-16)34-23(25,26)27)32-10-14(4)33(11-13(32)3)21-18-20(29-15(5)28-18)30-22(24)31-21/h6-9,12-14,19H,10-11H2,1-5H3,(H,28,29,30,31)/t13-,14+,19?/m1/s1
InChIKeyIGMFDKNTJPUETJ-YCENCERGSA-N
XLogP5.51
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-6-[(5R)-4-[1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-8,9-dimethylpurine
CID 170615368
4-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433160
4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-chlorothieno[3,2-d]pyrimidine
CID 170433786
3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289743
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994
(2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 170433724
(2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 70806684
4-[(2S,5R)-4-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433533
1-(cyclopropylmethyl)-4-[(2S,5R)-4-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-[1,2,4]triazolo[3,4-b]purine
CID 170433600
3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106852
2-chloro-8,9-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]purine
CID 177060280
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]azetidin-3-amine
CID 68593383

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine?
The IUPAC name of 2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine (CID 170433699) is 2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine.
What is the SMILES notation for 2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine?
The canonical SMILES for 2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine is Cc1nc2nc(Cl)nc(N3C[C@@H](C)N(C(c4ccc(OC(F)(F)F)cc4)C(C)C)C[C@@H]3C)c2[nH]1.
What is the InChIKey of 2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine?
The InChIKey is IGMFDKNTJPUETJ-YCENCERGSA-N. The full InChI is InChI=1S/C23H28ClF3N6O/c1-12(2)19(16-6-8-17(9-7-16)34-23(25,26)27)32-10-14(4)33(11-13(32)3)21-18-20(29-15(5)28-18)30-22(24)31-21/h6-9,12-14,19H,10-11H2,1-5H3,(H,28,29,30,31)/t13-,14+,19?/m1/s1.
What are the key properties of 2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine?
2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine has a molecular weight of 496.97 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-8-methyl-7H-purine is sourced from PubChem (CID 170433699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).