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

C30H34ClF5N8O — CID 170433371

IUPAC4-[(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
SMILESCc1nc2c(N3C[C@@H](C)N(C(c4ccc(C(F)(F)F)c(Cl)c4)C4CC(F)(F)C4)C[C@@H]3C)nc3nncn3c2n1CC1CCCO1
InChIInChI=1S/C30H34ClF5N8O/c1-16-13-42(26-24-27(44-15-37-40-28(44)39-26)43(18(3)38-24)14-21-5-4-8-45-21)17(2)12-41(16)25(20-10-29(32,33)11-20)19-6-7-22(23(31)9-19)30(34,35)36/h6-7,9,15-17,20-21,25H,4-5,8,10-14H2,1-3H3/t16-,17+,21?,25?/m1/s1
InChIKeyVZZYYIUAOZXSMA-FVHHZMEASA-N
MW653.10 g/mol
LogP6.32
Rot. Bonds6

About 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

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 (PubChem CID 170433371) has the molecular formula C30H34ClF5N8O and a molecular weight of 653.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID170433371
Molecular FormulaC30H34ClF5N8O
Molecular Weight653.10 g/mol
Exact Mass652.25
IUPAC Name4-[(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
SMILESCc1nc2c(N3C[C@@H](C)N(C(c4ccc(C(F)(F)F)c(Cl)c4)C4CC(F)(F)C4)C[C@@H]3C)nc3nncn3c2n1CC1CCCO1
InChIInChI=1S/C30H34ClF5N8O/c1-16-13-42(26-24-27(44-15-37-40-28(44)39-26)43(18(3)38-24)14-21-5-4-8-45-21)17(2)12-41(16)25(20-10-29(32,33)11-20)19-6-7-22(23(31)9-19)30(34,35)36/h6-7,9,15-17,20-21,25H,4-5,8,10-14H2,1-3H3/t16-,17+,21?,25?/m1/s1
InChIKeyVZZYYIUAOZXSMA-FVHHZMEASA-N
XLogP6.32
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.10
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(N3C[C@@H](C)N(C(c4ccc(C(F)(F)F)c(Cl)c4)C4CC(F)(F)C4)C[C@@H]3C)nc3nncn3c2n1CC1CCCO1.
What is the InChIKey of 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?
The InChIKey is VZZYYIUAOZXSMA-FVHHZMEASA-N. The full InChI is InChI=1S/C30H34ClF5N8O/c1-16-13-42(26-24-27(44-15-37-40-28(44)39-26)43(18(3)38-24)14-21-5-4-8-45-21)17(2)12-41(16)25(20-10-29(32,33)11-20)19-6-7-22(23(31)9-19)30(34,35)36/h6-7,9,15-17,20-21,25H,4-5,8,10-14H2,1-3H3/t16-,17+,21?,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 653.10 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170433371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).