(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid

C92H103F15N24O14 — CID 167567218

About (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid

(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 167567218) has the molecular formula C92H103F15N24O14 and a molecular weight of 2053.96 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 167567218
• Molecular Formula: C92H103F15N24O14
• Molecular Weight: 2053.96 g/mol
• Exact Mass: 2052.78
• IUPAC Name: (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(F)c(-c2cc(Cn3cnc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc43)c(N3CCCC(NC(=O)OC(C)(C)C)(C(O)C(F)F)C3)cn2)cc1F.COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@@H](O)C(F)F)C3)cn2)cc1F.COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H50F4N8O8.2C25H26F4N8O2.C2HF3O2/c1-37(2,3)58-34(54)49-40(30(53)31(43)44)12-11-13-50(19-40)27-17-45-26(23-15-25(42)28(57-10)16-24(23)41)14-22(27)18-51-21-48-29-32(51)46-20-47-33(29)52(35(55)59-38(4,5)6)36(56)60-39(7,8)9;2*1-39-19-7-15(26)14(6-16(19)27)17-5-13(9-37-12-35-20-23(30)33-11-34-24(20)37)18(8-32-17)36-4-2-3-25(31,10-36)21(38)22(28)29;3-2(4,5)1(6)7/h14-17,20-21,30-31,53H,11-13,18-19H2,1-10H3,(H,49,54);2*5-8,11-12,21-22,38H,2-4,9-10,31H2,1H3,(H2,30,33,34);(H,6,7)/t;21-,25+;21-,25-;/m.01./s1
• InChIKey: UTMMUUDAHUXAQM-CPINOYKISA-N
• XLogP: 13.48
• TPSA: 503.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2053.96
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid (CID 167567218) is (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid is COc1cc(F)c(-c2cc(Cn3cnc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc43)c(N3CCCC(NC(=O)OC(C)(C)C)(C(O)C(F)F)C3)cn2)cc1F.COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@@H](O)C(F)F)C3)cn2)cc1F.COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is UTMMUUDAHUXAQM-CPINOYKISA-N. The full InChI is InChI=1S/C40H50F4N8O8.2C25H26F4N8O2.C2HF3O2/c1-37(2,3)58-34(54)49-40(30(53)31(43)44)12-11-13-50(19-40)27-17-45-26(23-15-25(42)28(57-10)16-24(23)41)14-22(27)18-51-21-48-29-32(51)46-20-47-33(29)52(35(55)59-38(4,5)6)36(56)60-39(7,8)9;2*1-39-19-7-15(26)14(6-16(19)27)17-5-13(9-37-12-35-20-23(30)33-11-34-24(20)37)18(8-32-17)36-4-2-3-25(31,10-36)21(38)22(28)29;3-2(4,5)1(6)7/h14-17,20-21,30-31,53H,11-13,18-19H2,1-10H3,(H,49,54);2*5-8,11-12,21-22,38H,2-4,9-10,31H2,1H3,(H2,30,33,34);(H,6,7)/t;21-,25+;21-,25-;/m.01./s1.

What are the key properties of (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid?

(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 2053.96 g/mol, XLogP of 13.48, 23 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol;tert-butyl N-[9-[[5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167567218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).