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

C32H40F2N8O2 — CID 170433694

IUPAC2-[(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
SMILESCC[C@@H]1CN(c2nc(NN)nc3c2nc(C)n3CC2CCCO2)[C@@H](C)CN1C(CO)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H40F2N8O2/c1-4-26-17-40(29-28-30(38-31(37-29)39-35)41(21(3)36-28)18-27-6-5-15-44-27)20(2)16-42(26)32(19-43,22-7-11-24(33)12-8-22)23-9-13-25(34)14-10-23/h7-14,20,26-27,43H,4-6,15-19,35H2,1-3H3,(H,37,38,39)/t20-,26+,27?/m0/s1
InChIKeyNBXRSDSTUWLXDI-OAVDKCEPSA-N
MW606.72 g/mol
LogP4.10
Rot. Bonds9

About 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

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 (PubChem CID 170433694) has the molecular formula C32H40F2N8O2 and a molecular weight of 606.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID170433694
Molecular FormulaC32H40F2N8O2
Molecular Weight606.72 g/mol
Exact Mass606.32
IUPAC Name2-[(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
SMILESCC[C@@H]1CN(c2nc(NN)nc3c2nc(C)n3CC2CCCO2)[C@@H](C)CN1C(CO)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H40F2N8O2/c1-4-26-17-40(29-28-30(38-31(37-29)39-35)41(21(3)36-28)18-27-6-5-15-44-27)20(2)16-42(26)32(19-43,22-7-11-24(33)12-8-22)23-9-13-25(34)14-10-23/h7-14,20,26-27,43H,4-6,15-19,35H2,1-3H3,(H,37,38,39)/t20-,26+,27?/m0/s1
InChIKeyNBXRSDSTUWLXDI-OAVDKCEPSA-N
XLogP4.10
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 54.10
H-Bond Donors ≤ 53
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

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
[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
2-chloro-8-methyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine;ethane
CID 176716994
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
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
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
7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-3-[[(2R)-oxolan-2-yl]methyl]triazolo[4,5-d]pyrimidine
CID 170435072
4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
CID 1394595
2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
CID 124839097
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
2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 662361
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CN(c2nc(NN)nc3c2nc(C)n3CC2CCCO2)[C@@H](C)CN1C(CO)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is NBXRSDSTUWLXDI-OAVDKCEPSA-N. The full InChI is InChI=1S/C32H40F2N8O2/c1-4-26-17-40(29-28-30(38-31(37-29)39-35)41(21(3)36-28)18-27-6-5-15-44-27)20(2)16-42(26)32(19-43,22-7-11-24(33)12-8-22)23-9-13-25(34)14-10-23/h7-14,20,26-27,43H,4-6,15-19,35H2,1-3H3,(H,37,38,39)/t20-,26+,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 606.72 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170433694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).