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

C52H56F5N15O3 — CID 161113366

IUPAC1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;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)CN(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/C27H31FN8O.C23H24FN7.C2HF3O2/c1-17-31-25(29)24-27(32-17)36(26(33-24)21-12-22(28)14-30-13-21)15-18-4-6-19(7-5-18)20-8-10-35(11-9-20)23(37)16-34(2)3;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/h4-7,12-14,20H,8-11,15-16H2,1-3H3,(H2,29,31,32);2-5,10-12,17,26H,6-9,13H2,1H3,(H2,25,28,29);(H,6,7)
InChIKeyFSTNNECBOAPDSD-UHFFFAOYSA-N
MW1034.11 g/mol
LogP7.30
Rot. Bonds10

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

1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 161113366) has the molecular formula C52H56F5N15O3 and a molecular weight of 1034.11 g/mol. Its IUPAC name is 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID161113366
Molecular FormulaC52H56F5N15O3
Molecular Weight1034.11 g/mol
Exact Mass1033.46
IUPAC Name1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;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)CN(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/C27H31FN8O.C23H24FN7.C2HF3O2/c1-17-31-25(29)24-27(32-17)36(26(33-24)21-12-22(28)14-30-13-21)15-18-4-6-19(7-5-18)20-8-10-35(11-9-20)23(37)16-34(2)3;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/h4-7,12-14,20H,8-11,15-16H2,1-3H3,(H2,29,31,32);2-5,10-12,17,26H,6-9,13H2,1H3,(H2,25,28,29);(H,6,7)
InChIKeyFSTNNECBOAPDSD-UHFFFAOYSA-N
XLogP7.30
TPSA237.90 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.11
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;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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Related Compounds

2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
6-{[(1r)-1-Cyclobutylethyl]amino}-8-[4-(1-methylethyl)pyridin-2-yl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 77847458
US10703755, Example 393
CID 132077006
US11071730, Example 193
CID 146640086
9-Cyclopentyl-N-(5-(4-((dimethylamino)acetyl)-1-piperazinyl)-2-pyridinyl)-8-fluoro-9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-amine
CID 58299625
1,6-Naphthyridine-6(5H)-acetic acid, 7,8-dihydro-2-[[9-(trans-4-methylcyclohexyl)-9H-pyrido[4a(2),3a(2):4,5]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-I+/--oxo-
CID 66548890
2-(diethylamino)-1-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
CID 66549839
1-[3-[7-[2-(3-Oxopiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68162092
4-{[(1R)-1-cyclobutylethyl]amino}-7-methyl-6-[4-(1-methylethyl)pyridin-2-yl]-5-[4-(trifluoromethyl)benzyl]-5H-pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
CID 76683804
(R)-4-((1-cyclobutylethyl)amino)-7-(2-fluoro-5-methylphenyl)-5-(4-(trifluoromethyl)benzyl)-5H-pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
CID 76684310
4-{[(1R)-1-cyclobutylethyl]amino}-6-(4-methylpyridin-2-yl)-5-[4-(trifluoromethyl)benzyl]-5H-pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
CID 76684311
4-{[(1R)-1-cyclobutylethyl]amino}-6-[4-(1-methylethyl)pyridin-2-yl]-5-[4-(trifluoromethyl)benzyl]-5H-pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
CID 76684312

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;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 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid (CID 161113366) is 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;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 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;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 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;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)CN(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 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FSTNNECBOAPDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O.C23H24FN7.C2HF3O2/c1-17-31-25(29)24-27(32-17)36(26(33-24)21-12-22(28)14-30-13-21)15-18-4-6-19(7-5-18)20-8-10-35(11-9-20)23(37)16-34(2)3;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/h4-7,12-14,20H,8-11,15-16H2,1-3H3,(H2,29,31,32);2-5,10-12,17,26H,6-9,13H2,1H3,(H2,25,28,29);(H,6,7).
What are the key properties of 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid?
1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;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 1034.11 g/mol, XLogP of 7.30, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;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 161113366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).