tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid

C53H57F5N14O4 — CID 160768113

IUPACtert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2n1.Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCNCC4)cc3)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32FN7O2.C23H24FN7.C2HF3O2/c1-17-32-24(30)23-26(33-17)36(25(34-23)21-13-22(29)15-31-14-21)16-18-5-7-19(8-6-18)20-9-11-35(12-10-20)27(37)38-28(2,3)4;1-14-28-21(25)20-23(29-14)31(22(30-20)18-10-19(24)12-27-11-18)13-15-2-4-16(5-3-15)17-6-8-26-9-7-17;3-2(4,5)1(6)7/h5-8,13-15,20H,9-12,16H2,1-4H3,(H2,30,32,33);2-5,10-12,17,26H,6-9,13H2,1H3,(H2,25,28,29);(H,6,7)
InChIKeyQIKYOJOKTGAVBR-UHFFFAOYSA-N
MW1049.12 g/mol
LogP9.15
Rot. Bonds8

About tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid

tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 160768113) has the molecular formula C53H57F5N14O4 and a molecular weight of 1049.12 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID160768113
Molecular FormulaC53H57F5N14O4
Molecular Weight1049.12 g/mol
Exact Mass1048.46
IUPAC Nametert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2n1.Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCNCC4)cc3)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32FN7O2.C23H24FN7.C2HF3O2/c1-17-32-24(30)23-26(33-17)36(25(34-23)21-13-22(29)15-31-14-21)16-18-5-7-19(8-6-18)20-9-11-35(12-10-20)27(37)38-28(2,3)4;1-14-28-21(25)20-23(29-14)31(22(30-20)18-10-19(24)12-27-11-18)13-15-2-4-16(5-3-15)17-6-8-26-9-7-17;3-2(4,5)1(6)7/h5-8,13-15,20H,9-12,16H2,1-4H3,(H2,30,32,33);2-5,10-12,17,26H,6-9,13H2,1H3,(H2,25,28,29);(H,6,7)
InChIKeyQIKYOJOKTGAVBR-UHFFFAOYSA-N
XLogP9.15
TPSA243.89 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.12
LogP ≤ 59.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]piperazine-1-carboxylate
CID 44431998
US10703755, Example 393
CID 132077006
tert-butyl N-[[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyridin-2-yl]piperidin-4-yl]methyl]carbamate
CID 68170109
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(4-cyclohexylpyridin-2-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 77846784
6-{[(s)-Cyclobutyl(phenyl) methhyl]amino}-8-[4-(1-methylethyl)pyridin-2-yl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90317990
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(2-pyridin-3-ylpiperidin-1-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90318455
US10703755, Example 46
CID 132076819
US10703755, Example 365
CID 132076893
US10703755, Example 314
CID 132077004
US10703755, Example 392
CID 132077005
US10703755, Example 431
CID 132077155
US10703755, Example 368
CID 132077282

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid (CID 160768113) is tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid is Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2n1.Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCNCC4)cc3)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QIKYOJOKTGAVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2.C23H24FN7.C2HF3O2/c1-17-32-24(30)23-26(33-17)36(25(34-23)21-13-22(29)15-31-14-21)16-18-5-7-19(8-6-18)20-9-11-35(12-10-20)27(37)38-28(2,3)4;1-14-28-21(25)20-23(29-14)31(22(30-20)18-10-19(24)12-27-11-18)13-15-2-4-16(5-3-15)17-6-8-26-9-7-17;3-2(4,5)1(6)7/h5-8,13-15,20H,9-12,16H2,1-4H3,(H2,30,32,33);2-5,10-12,17,26H,6-9,13H2,1H3,(H2,25,28,29);(H,6,7).
What are the key properties of tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid?
tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1049.12 g/mol, XLogP of 9.15, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160768113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).