bis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone

C43H44F6N12O7 — CID 87830902

IUPACbis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1)c1ccc(C(F)(F)F)cc1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1
InChIInChI=1S/C43H44F6N12O7/c44-42(45,46)21-1-3-27(29(9-21)58-7-5-23(13-58)56-36-33-38(52-17-50-36)60(19-54-33)40-31(64)11-25(15-62)67-40)35(66)28-4-2-22(43(47,48)49)10-30(28)59-8-6-24(14-59)57-37-34-39(53-18-51-37)61(20-55-34)41-32(65)12-26(16-63)68-41/h1-4,9-10,17-20,23-26,31-32,40-41,62-65H,5-8,11-16H2,(H,50,52,56)(H,51,53,57)/t23-,24-,25+,26+,31-,32-,40-,41-/m1/s1
InChIKeyCASYXVLGLASJHB-PGZIWPHFSA-N
MW954.89 g/mol
LogP3.90
Rot. Bonds12

About bis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone

bis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone (PubChem CID 87830902) has the molecular formula C43H44F6N12O7 and a molecular weight of 954.89 g/mol. Its IUPAC name is bis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone
PubChem CID87830902
Molecular FormulaC43H44F6N12O7
Molecular Weight954.89 g/mol
Exact Mass954.34
IUPAC Namebis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1)c1ccc(C(F)(F)F)cc1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1
InChIInChI=1S/C43H44F6N12O7/c44-42(45,46)21-1-3-27(29(9-21)58-7-5-23(13-58)56-36-33-38(52-17-50-36)60(19-54-33)40-31(64)11-25(15-62)67-40)35(66)28-4-2-22(43(47,48)49)10-30(28)59-8-6-24(14-59)57-37-34-39(53-18-51-37)61(20-55-34)41-32(65)12-26(16-63)68-41/h1-4,9-10,17-20,23-26,31-32,40-41,62-65H,5-8,11-16H2,(H,50,52,56)(H,51,53,57)/t23-,24-,25+,26+,31-,32-,40-,41-/m1/s1
InChIKeyCASYXVLGLASJHB-PGZIWPHFSA-N
XLogP3.90
TPSA234.19 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.89
LogP ≤ 53.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze bis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of bis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone (CID 87830902) is bis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for bis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for bis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1)c1ccc(C(F)(F)F)cc1N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)C1.
What is the InChIKey of bis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is CASYXVLGLASJHB-PGZIWPHFSA-N. The full InChI is InChI=1S/C43H44F6N12O7/c44-42(45,46)21-1-3-27(29(9-21)58-7-5-23(13-58)56-36-33-38(52-17-50-36)60(19-54-33)40-31(64)11-25(15-62)67-40)35(66)28-4-2-22(43(47,48)49)10-30(28)59-8-6-24(14-59)57-37-34-39(53-18-51-37)61(20-55-34)41-32(65)12-26(16-63)68-41/h1-4,9-10,17-20,23-26,31-32,40-41,62-65H,5-8,11-16H2,(H,50,52,56)(H,51,53,57)/t23-,24-,25+,26+,31-,32-,40-,41-/m1/s1.
What are the key properties of bis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone?
bis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 954.89 g/mol, XLogP of 3.90, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(3R)-3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 87830902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).