4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine

C31H34F2N8O — CID 170433415

IUPAC4-[(2S,5R)-4-[bis(4-fluorophenyl)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)cc4)c4ccc(F)cc4)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1
InChIInChI=1S/C31H34F2N8O/c1-19-16-39(20(2)15-38(19)28(22-6-10-24(32)11-7-22)23-8-12-25(33)13-9-23)29-27-30(41-18-34-37-31(41)36-29)40(21(3)35-27)17-26-5-4-14-42-26/h6-13,18-20,26,28H,4-5,14-17H2,1-3H3/t19-,20+,26+/m1/s1
InChIKeyHQCPFDUOFWFXTJ-GOHWNWGWSA-N
MW572.66 g/mol
LogP4.93
Rot. Bonds6

About 4-[(2S,5R)-4-[bis(4-fluorophenyl)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-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (PubChem CID 170433415) has the molecular formula C31H34F2N8O and a molecular weight of 572.66 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[bis(4-fluorophenyl)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-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
PubChem CID170433415
Molecular FormulaC31H34F2N8O
Molecular Weight572.66 g/mol
Exact Mass572.28
IUPAC Name4-[(2S,5R)-4-[bis(4-fluorophenyl)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)cc4)c4ccc(F)cc4)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1
InChIInChI=1S/C31H34F2N8O/c1-19-16-39(20(2)15-38(19)28(22-6-10-24(32)11-7-22)23-8-12-25(33)13-9-23)29-27-30(41-18-34-37-31(41)36-29)40(21(3)35-27)17-26-5-4-14-42-26/h6-13,18-20,26,28H,4-5,14-17H2,1-3H3/t19-,20+,26+/m1/s1
InChIKeyHQCPFDUOFWFXTJ-GOHWNWGWSA-N
XLogP4.93
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[bis(4-fluorophenyl)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-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine (CID 170433415) is 4-[(2S,5R)-4-[bis(4-fluorophenyl)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-[bis(4-fluorophenyl)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-[bis(4-fluorophenyl)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)cc4)c4ccc(F)cc4)C[C@@H]3C)nc3nncn3c2n1C[C@@H]1CCCO1.
What is the InChIKey of 4-[(2S,5R)-4-[bis(4-fluorophenyl)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 HQCPFDUOFWFXTJ-GOHWNWGWSA-N. The full InChI is InChI=1S/C31H34F2N8O/c1-19-16-39(20(2)15-38(19)28(22-6-10-24(32)11-7-22)23-8-12-25(33)13-9-23)29-27-30(41-18-34-37-31(41)36-29)40(21(3)35-27)17-26-5-4-14-42-26/h6-13,18-20,26,28H,4-5,14-17H2,1-3H3/t19-,20+,26+/m1/s1.
What are the key properties of 4-[(2S,5R)-4-[bis(4-fluorophenyl)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-[bis(4-fluorophenyl)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 572.66 g/mol, XLogP of 4.93, 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-[bis(4-fluorophenyl)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 170433415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).