2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol

C57H68ClF6N15O4 — CID 123400701

IUPAC2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol
SMILESCC(OC1C(CN(CC(F)(F)F)C2CC(CCc3nc4ccc(C(C)(C)C)cc4[nH]3)C2)OC(n2cnc3c(N)ncnc32)C1O)N(CC1CC(O)C(n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C57H68ClF6N15O4/c1-28(78(22-31-17-42(43(80)18-31)77-12-11-35-50(65)67-25-69-52(35)77)34-15-30(16-34)6-10-46-74-40-20-36(57(62,63)64)37(58)21-41(40)75-46)82-49-44(83-54(48(49)81)79-27-71-47-51(66)68-26-70-53(47)79)23-76(24-56(59,60)61)33-13-29(14-33)5-9-45-72-38-8-7-32(55(2,3)4)19-39(38)73-45/h7-8,11-12,19-21,25-31,33-34,42-44,48-49,54,80-81H,5-6,9-10,13-18,22-24H2,1-4H3,(H,72,73)(H,74,75)(H2,65,67,69)(H2,66,68,70)
InChIKeyBEQOISMJANAKJF-UHFFFAOYSA-N
MW1176.71 g/mol
LogP9.45
Rot. Bonds18

About 2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol

2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol (PubChem CID 123400701) has the molecular formula C57H68ClF6N15O4 and a molecular weight of 1176.71 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol
PubChem CID123400701
Molecular FormulaC57H68ClF6N15O4
Molecular Weight1176.71 g/mol
Exact Mass1175.52
IUPAC Name2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol
SMILESCC(OC1C(CN(CC(F)(F)F)C2CC(CCc3nc4ccc(C(C)(C)C)cc4[nH]3)C2)OC(n2cnc3c(N)ncnc32)C1O)N(CC1CC(O)C(n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C57H68ClF6N15O4/c1-28(78(22-31-17-42(43(80)18-31)77-12-11-35-50(65)67-25-69-52(35)77)34-15-30(16-34)6-10-46-74-40-20-36(57(62,63)64)37(58)21-41(40)75-46)82-49-44(83-54(48(49)81)79-27-71-47-51(66)68-26-70-53(47)79)23-76(24-56(59,60)61)33-13-29(14-33)5-9-45-72-38-8-7-32(55(2,3)4)19-39(38)73-45/h7-8,11-12,19-21,25-31,33-34,42-44,48-49,54,80-81H,5-6,9-10,13-18,22-24H2,1-4H3,(H,72,73)(H,74,75)(H2,65,67,69)(H2,66,68,70)
InChIKeyBEQOISMJANAKJF-UHFFFAOYSA-N
XLogP9.45
TPSA249.11 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001176.71
LogP ≤ 59.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 67774016
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1r,3S)-3-(2-(5-chloro-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol
CID 137529653
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-[bis[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]amino]ethyl]oxolane-3,4-diol
CID 137662130
(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol
CID 67774279
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolane-3,4-diol
CID 67774975
(1R,2S,3R,5R)-3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(((3-(2-(6-chloro-5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)cyclopentane-1,2-diol
CID 67775335
(1R,2S,3R,5R)-3-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-({[(3-{[6-chloro-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}cyclobutyl)methyl](propan-2-yl)amino}methyl)cyclopentane-1,2-diol
CID 67775368
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol
CID 67775391
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
CID 67775393
(1R,2S,3R,5R)-3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(((3-(2-(6-chloro-5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(methyl)amino)methyl)cyclopentane-1,2-diol
CID 67775685
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[1-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]-2-methylpropan-2-yl]amino]methyl]cyclopentane-1,2-diol
CID 67775764
(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentan-1-ol
CID 67776072

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol?
The IUPAC name of 2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol (CID 123400701) is 2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol.
What is the SMILES notation for 2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol?
The canonical SMILES for 2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol is CC(OC1C(CN(CC(F)(F)F)C2CC(CCc3nc4ccc(C(C)(C)C)cc4[nH]3)C2)OC(n2cnc3c(N)ncnc32)C1O)N(CC1CC(O)C(n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of 2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol?
The InChIKey is BEQOISMJANAKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H68ClF6N15O4/c1-28(78(22-31-17-42(43(80)18-31)77-12-11-35-50(65)67-25-69-52(35)77)34-15-30(16-34)6-10-46-74-40-20-36(57(62,63)64)37(58)21-41(40)75-46)82-49-44(83-54(48(49)81)79-27-71-47-51(66)68-26-70-53(47)79)23-76(24-56(59,60)61)33-13-29(14-33)5-9-45-72-38-8-7-32(55(2,3)4)19-39(38)73-45/h7-8,11-12,19-21,25-31,33-34,42-44,48-49,54,80-81H,5-6,9-10,13-18,22-24H2,1-4H3,(H,72,73)(H,74,75)(H2,65,67,69)(H2,66,68,70).
What are the key properties of 2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol?
2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol has a molecular weight of 1176.71 g/mol, XLogP of 9.45, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)-4-[1-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxycyclopentyl]methyl-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]ethoxy]-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(2,2,2-trifluoroethyl)amino]methyl]oxolan-3-ol is sourced from PubChem (CID 123400701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).