[6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine

C29H42F2N8O2 — CID 170433766

IUPAC[6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine
SMILESCC[C@@H]1CN(c2nc(NN)nc3c2nc(C)n3CC2CCCO2)[C@@H](C)CN1C(c1ccc(OC(F)F)cc1)C(C)C
InChIInChI=1S/C29H42F2N8O2/c1-6-21-15-37(18(4)14-39(21)25(17(2)3)20-9-11-22(12-10-20)41-28(30)31)26-24-27(35-29(34-26)36-32)38(19(5)33-24)16-23-8-7-13-40-23/h9-12,17-18,21,23,25,28H,6-8,13-16,32H2,1-5H3,(H,34,35,36)/t18-,21+,23?,25?/m0/s1
InChIKeyHDPHTQVIFWPIMJ-FULKDMDPSA-N
MW572.71 g/mol
LogP4.89
Rot. Bonds10

About [6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine

[6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine (PubChem CID 170433766) has the molecular formula C29H42F2N8O2 and a molecular weight of 572.71 g/mol. Its IUPAC name is [6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine.

Molecular Properties

Compound Name[6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine
PubChem CID170433766
Molecular FormulaC29H42F2N8O2
Molecular Weight572.71 g/mol
Exact Mass572.34
IUPAC Name[6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine
SMILESCC[C@@H]1CN(c2nc(NN)nc3c2nc(C)n3CC2CCCO2)[C@@H](C)CN1C(c1ccc(OC(F)F)cc1)C(C)C
InChIInChI=1S/C29H42F2N8O2/c1-6-21-15-37(18(4)14-39(21)25(17(2)3)20-9-11-22(12-10-20)41-28(30)31)26-24-27(35-29(34-26)36-32)38(19(5)33-24)16-23-8-7-13-40-23/h9-12,17-18,21,23,25,28H,6-8,13-16,32H2,1-5H3,(H,34,35,36)/t18-,21+,23?,25?/m0/s1
InChIKeyHDPHTQVIFWPIMJ-FULKDMDPSA-N
XLogP4.89
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
2-[(2R,5S)-2-ethyl-4-[2-hydrazinyl-8-methyl-9-(oxolan-2-ylmethyl)purin-6-yl]-5-methylpiperazin-1-yl]-2,2-bis(4-fluorophenyl)ethanol
CID 170433694
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
4-[(2S,5R)-4-[1-[4-(difluoromethoxy)-2-fluorophenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433531
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
4-[(2S,5R)-4-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433910
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
4-[(2S,5R)-4-[(1R)-1-(4-bromophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-(oxolan-2-ylmethyl)-[1,2,4]triazolo[3,4-b]purine
CID 170434951
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-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433298
4-[(2S,5R)-4-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[3,4-b]purine
CID 170433853
7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,3,4,5,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 170433780

Frequently Asked Questions

What is the IUPAC name of [6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine?
The IUPAC name of [6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine (CID 170433766) is [6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine.
What is the SMILES notation for [6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine?
The canonical SMILES for [6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine is CC[C@@H]1CN(c2nc(NN)nc3c2nc(C)n3CC2CCCO2)[C@@H](C)CN1C(c1ccc(OC(F)F)cc1)C(C)C.
What is the InChIKey of [6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine?
The InChIKey is HDPHTQVIFWPIMJ-FULKDMDPSA-N. The full InChI is InChI=1S/C29H42F2N8O2/c1-6-21-15-37(18(4)14-39(21)25(17(2)3)20-9-11-22(12-10-20)41-28(30)31)26-24-27(35-29(34-26)36-32)38(19(5)33-24)16-23-8-7-13-40-23/h9-12,17-18,21,23,25,28H,6-8,13-16,32H2,1-5H3,(H,34,35,36)/t18-,21+,23?,25?/m0/s1.
What are the key properties of [6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine?
[6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine has a molecular weight of 572.71 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-5-ethyl-2-methylpiperazin-1-yl]-8-methyl-9-(oxolan-2-ylmethyl)purin-2-yl]hydrazine is sourced from PubChem (CID 170433766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).