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

C32H37ClF2N6O2 — CID 170433828

IUPAC2-[(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
SMILESCC[C@@H]1CN(c2nc(Cl)nc3c2nc(C)n3C[C@@H]2CCCO2)[C@@H](C)CN1C(CO)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H37ClF2N6O2/c1-4-26-17-39(29-28-30(38-31(33)37-29)40(21(3)36-28)18-27-6-5-15-43-27)20(2)16-41(26)32(19-42,22-7-11-24(34)12-8-22)23-9-13-25(35)14-10-23/h7-14,20,26-27,42H,4-6,15-19H2,1-3H3/t20-,26+,27-/m0/s1
InChIKeyMOMWROOWOTVCCE-BAURHKQJSA-N
MW611.14 g/mol
LogP5.47
Rot. Bonds8

About 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

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 (PubChem CID 170433828) has the molecular formula C32H37ClF2N6O2 and a molecular weight of 611.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID170433828
Molecular FormulaC32H37ClF2N6O2
Molecular Weight611.14 g/mol
Exact Mass610.26
IUPAC Name2-[(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
SMILESCC[C@@H]1CN(c2nc(Cl)nc3c2nc(C)n3C[C@@H]2CCCO2)[C@@H](C)CN1C(CO)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H37ClF2N6O2/c1-4-26-17-39(29-28-30(38-31(33)37-29)40(21(3)36-28)18-27-6-5-15-43-27)20(2)16-41(26)32(19-42,22-7-11-24(34)12-8-22)23-9-13-25(35)14-10-23/h7-14,20,26-27,42H,4-6,15-19H2,1-3H3/t20-,26+,27-/m0/s1
InChIKeyMOMWROOWOTVCCE-BAURHKQJSA-N
XLogP5.47
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.14
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
2-chloro-6-[(2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazin-1-yl]-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purine
CID 170433832
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
[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
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
6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine
CID 170445690
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
6-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-chloro-5-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,5-diamine
CID 170438892
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CN(c2nc(Cl)nc3c2nc(C)n3C[C@@H]2CCCO2)[C@@H](C)CN1C(CO)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is MOMWROOWOTVCCE-BAURHKQJSA-N. The full InChI is InChI=1S/C32H37ClF2N6O2/c1-4-26-17-39(29-28-30(38-31(33)37-29)40(21(3)36-28)18-27-6-5-15-43-27)20(2)16-41(26)32(19-42,22-7-11-24(34)12-8-22)23-9-13-25(35)14-10-23/h7-14,20,26-27,42H,4-6,15-19H2,1-3H3/t20-,26+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 611.14 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170433828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).