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

C29H33ClF4N8O — CID 170433808

IUPAC4-[(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
SMILESCc1nc2c(N3C[C@@H](C)N(C(c4ccc(F)c(Cl)c4F)C4CC(F)(F)C4)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1
InChIInChI=1S/C29H33ClF4N8O/c1-15-12-40(16(2)11-39(15)25(18-9-29(33,34)10-18)20-6-7-21(31)22(30)23(20)32)26-24-27(42-14-35-38-28(42)37-26)41(17(3)36-24)13-19-5-4-8-43-19/h6-7,14-16,18-19,25H,4-5,8-13H2,1-3H3/t15-,16+,19+,25?/m1/s1
InChIKeyFQGQGFHJPIIKPQ-WUUCQRFQSA-N
MW621.08 g/mol
LogP5.58
Rot. Bonds6

About 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

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 (PubChem CID 170433808) has the molecular formula C29H33ClF4N8O and a molecular weight of 621.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID170433808
Molecular FormulaC29H33ClF4N8O
Molecular Weight621.08 g/mol
Exact Mass620.24
IUPAC Name4-[(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
SMILESCc1nc2c(N3C[C@@H](C)N(C(c4ccc(F)c(Cl)c4F)C4CC(F)(F)C4)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1
InChIInChI=1S/C29H33ClF4N8O/c1-15-12-40(16(2)11-39(15)25(18-9-29(33,34)10-18)20-6-7-21(31)22(30)23(20)32)26-24-27(42-14-35-38-28(42)37-26)41(17(3)36-24)13-19-5-4-8-43-19/h6-7,14-16,18-19,25H,4-5,8-13H2,1-3H3/t15-,16+,19+,25?/m1/s1
InChIKeyFQGQGFHJPIIKPQ-WUUCQRFQSA-N
XLogP5.58
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.08
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(N3C[C@@H](C)N(C(c4ccc(F)c(Cl)c4F)C4CC(F)(F)C4)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1.
What is the InChIKey of 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?
The InChIKey is FQGQGFHJPIIKPQ-WUUCQRFQSA-N. The full InChI is InChI=1S/C29H33ClF4N8O/c1-15-12-40(16(2)11-39(15)25(18-9-29(33,34)10-18)20-6-7-21(31)22(30)23(20)32)26-24-27(42-14-35-38-28(42)37-26)41(17(3)36-24)13-19-5-4-8-43-19/h6-7,14-16,18-19,25H,4-5,8-13H2,1-3H3/t15-,16+,19+,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 621.08 g/mol, XLogP of 5.58, 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-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 is sourced from PubChem (CID 170433808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).