tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde

C81H88BF6IN18O10 — CID 158367122

IUPACtert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc3[nH]c(=O)n(Cc4cccc(-c5cccc(F)c5)c4)c3n2)C1.CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc3[nH]c(=O)n(Cc4cccc(I)c4)c3n2)C1.O=CC(F)(F)F.O=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1Cc1cccc(-c2cccc(F)c2)c1.OB(O)c1cccc(F)c1
InChIInChI=1S/C28H31FN6O3.C23H23FN6O.C22H27IN6O3.C6H6BFO2.C2HF3O/c1-28(2,3)38-27(37)34-11-10-19(16-34)14-30-25-31-15-23-24(33-25)35(26(36)32-23)17-18-6-4-7-20(12-18)21-8-5-9-22(29)13-21;24-19-6-2-5-18(10-19)17-4-1-3-15(9-17)14-30-21-20(28-23(30)31)13-27-22(29-21)26-12-16-7-8-25-11-16;1-22(2,3)32-21(31)28-8-7-15(12-28)10-24-19-25-11-17-18(27-19)29(20(30)26-17)13-14-5-4-6-16(23)9-14;8-6-3-1-2-5(4-6)7(9)10;3-2(4,5)1-6/h4-9,12-13,15,19H,10-11,14,16-17H2,1-3H3,(H,32,36)(H,30,31,33);1-6,9-10,13,16,25H,7-8,11-12,14H2,(H,28,31)(H,26,27,29);4-6,9,11,15H,7-8,10,12-13H2,1-3H3,(H,26,30)(H,24,25,27);1-4,9-10H;1H/t19-;16-;15-;;/m010../s1
InChIKeyGUDYIQZAQBELHF-IMMPDUAOSA-N
MW1725.41 g/mol
LogP11.33
Rot. Bonds18

About tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde

tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde (PubChem CID 158367122) has the molecular formula C81H88BF6IN18O10 and a molecular weight of 1725.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde
PubChem CID158367122
Molecular FormulaC81H88BF6IN18O10
Molecular Weight1725.41 g/mol
Exact Mass1724.60
IUPAC Nametert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc3[nH]c(=O)n(Cc4cccc(-c5cccc(F)c5)c4)c3n2)C1.CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc3[nH]c(=O)n(Cc4cccc(I)c4)c3n2)C1.O=CC(F)(F)F.O=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1Cc1cccc(-c2cccc(F)c2)c1.OB(O)c1cccc(F)c1
InChIInChI=1S/C28H31FN6O3.C23H23FN6O.C22H27IN6O3.C6H6BFO2.C2HF3O/c1-28(2,3)38-27(37)34-11-10-19(16-34)14-30-25-31-15-23-24(33-25)35(26(36)32-23)17-18-6-4-7-20(12-18)21-8-5-9-22(29)13-21;24-19-6-2-5-18(10-19)17-4-1-3-15(9-17)14-30-21-20(28-23(30)31)13-27-22(29-21)26-12-16-7-8-25-11-16;1-22(2,3)32-21(31)28-8-7-15(12-28)10-24-19-25-11-17-18(27-19)29(20(30)26-17)13-14-5-4-6-16(23)9-14;8-6-3-1-2-5(4-6)7(9)10;3-2(4,5)1-6/h4-9,12-13,15,19H,10-11,14,16-17H2,1-3H3,(H,32,36)(H,30,31,33);1-6,9-10,13,16,25H,7-8,11-12,14H2,(H,28,31)(H,26,27,29);4-6,9,11,15H,7-8,10,12-13H2,1-3H3,(H,26,30)(H,24,25,27);1-4,9-10H;1H/t19-;16-;15-;;/m010../s1
InChIKeyGUDYIQZAQBELHF-IMMPDUAOSA-N
XLogP11.33
TPSA355.44 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001725.41
LogP ≤ 511.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

9-[(4-aminophenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]carbamate;2,2,2-trifluoroacetaldehyde
CID 157477680
tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodo-2-methylphenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde
CID 159565766
tert-butyl (3S)-3-[[[9-[[3-(2-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(2-fluorophenyl)boronic acid;9-[[3-(2-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde
CID 159666422
tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde
CID 160977766

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde (CID 158367122) is tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc3[nH]c(=O)n(Cc4cccc(-c5cccc(F)c5)c4)c3n2)C1.CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc3[nH]c(=O)n(Cc4cccc(I)c4)c3n2)C1.O=CC(F)(F)F.O=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1Cc1cccc(-c2cccc(F)c2)c1.OB(O)c1cccc(F)c1.
What is the InChIKey of tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is GUDYIQZAQBELHF-IMMPDUAOSA-N. The full InChI is InChI=1S/C28H31FN6O3.C23H23FN6O.C22H27IN6O3.C6H6BFO2.C2HF3O/c1-28(2,3)38-27(37)34-11-10-19(16-34)14-30-25-31-15-23-24(33-25)35(26(36)32-23)17-18-6-4-7-20(12-18)21-8-5-9-22(29)13-21;24-19-6-2-5-18(10-19)17-4-1-3-15(9-17)14-30-21-20(28-23(30)31)13-27-22(29-21)26-12-16-7-8-25-11-16;1-22(2,3)32-21(31)28-8-7-15(12-28)10-24-19-25-11-17-18(27-19)29(20(30)26-17)13-14-5-4-6-16(23)9-14;8-6-3-1-2-5(4-6)7(9)10;3-2(4,5)1-6/h4-9,12-13,15,19H,10-11,14,16-17H2,1-3H3,(H,32,36)(H,30,31,33);1-6,9-10,13,16,25H,7-8,11-12,14H2,(H,28,31)(H,26,27,29);4-6,9,11,15H,7-8,10,12-13H2,1-3H3,(H,26,30)(H,24,25,27);1-4,9-10H;1H/t19-;16-;15-;;/m010../s1.
What are the key properties of tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde?
tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 1725.41 g/mol, XLogP of 11.33, 18 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[[9-[[3-(3-fluorophenyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[[9-[(3-iodophenyl)methyl]-8-oxo-7H-purin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;(3-fluorophenyl)boronic acid;9-[[3-(3-fluorophenyl)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158367122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).