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

C29H34ClF5N6O — CID 170434387

IUPAC2-chloro-6-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purine
SMILESCc1nc2c(N3C[C@@H](C)N(C(c4ccc(C(F)(F)F)cc4)C4CC(F)(F)C4)C[C@@H]3C)nc(Cl)nc2n1CC1CCCO1
InChIInChI=1S/C29H34ClF5N6O/c1-16-14-40(25-23-26(38-27(30)37-25)41(18(3)36-23)15-22-5-4-10-42-22)17(2)13-39(16)24(20-11-28(31,32)12-20)19-6-8-21(9-7-19)29(33,34)35/h6-9,16-17,20,22,24H,4-5,10-15H2,1-3H3/t16-,17+,22?,24?/m1/s1
InChIKeyZFFLSVXGXMSYEX-OPGSTOBYSA-N
MW613.08 g/mol
LogP6.67
Rot. Bonds6

About 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

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 (PubChem CID 170434387) has the molecular formula C29H34ClF5N6O and a molecular weight of 613.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-chloro-6-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purine
PubChem CID170434387
Molecular FormulaC29H34ClF5N6O
Molecular Weight613.08 g/mol
Exact Mass612.24
IUPAC Name2-chloro-6-[(2S,5R)-4-[(3,3-difluorocyclobutyl)-[4-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purine
SMILESCc1nc2c(N3C[C@@H](C)N(C(c4ccc(C(F)(F)F)cc4)C4CC(F)(F)C4)C[C@@H]3C)nc(Cl)nc2n1CC1CCCO1
InChIInChI=1S/C29H34ClF5N6O/c1-16-14-40(25-23-26(38-27(30)37-25)41(18(3)36-23)15-22-5-4-10-42-22)17(2)13-39(16)24(20-11-28(31,32)12-20)19-6-8-21(9-7-19)29(33,34)35/h6-9,16-17,20,22,24H,4-5,10-15H2,1-3H3/t16-,17+,22?,24?/m1/s1
InChIKeyZFFLSVXGXMSYEX-OPGSTOBYSA-N
XLogP6.67
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.08
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane
CID 176716994
4-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433532
4-[(2S,5R)-4-[[3-chloro-4-(trifluoromethyl)phenyl]-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433371
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
4-[(2S,5R)-4-[(R)-(3,3-difluorocyclobutyl)-(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433315
7-[(2S,5R)-4-[(4-chlorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-4-methanimidoyl-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]imidazo[4,5-b]pyridin-5-imine
CID 176784498
4-[(2S,5R)-4-[(3-bromo-4-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170433012
4-[(2S,5R)-4-[(4-bromo-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433224
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
4-[(2S,5R)-4-[(3-chloro-2,4-difluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433808
2-[(2R,5S)-4-[2-chloro-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-6-yl]-2-ethyl-5-methylpiperazin-1-yl]-2,2-bis(4-fluorophenyl)ethanol
CID 170433828

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(N3C[C@@H](C)N(C(c4ccc(C(F)(F)F)cc4)C4CC(F)(F)C4)C[C@@H]3C)nc(Cl)nc2n1CC1CCCO1.
What is the InChIKey of 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?
The InChIKey is ZFFLSVXGXMSYEX-OPGSTOBYSA-N. The full InChI is InChI=1S/C29H34ClF5N6O/c1-16-14-40(25-23-26(38-27(30)37-25)41(18(3)36-23)15-22-5-4-10-42-22)17(2)13-39(16)24(20-11-28(31,32)12-20)19-6-8-21(9-7-19)29(33,34)35/h6-9,16-17,20,22,24H,4-5,10-15H2,1-3H3/t16-,17+,22?,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 613.08 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170434387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).