2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

C96H119N13O18 — CID 161208428

About 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 161208428) has the molecular formula C96H119N13O18 and a molecular weight of 1743.08 g/mol. Its IUPAC name is 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 161208428
• Molecular Formula: C96H119N13O18
• Molecular Weight: 1743.08 g/mol
• Exact Mass: 1741.88
• IUPAC Name: 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: C=C1CCC(N2C(=O)c3ccc(NCCCCCCCCNC(=O)COc4c(OC)cc(Cc5cnc(N)nc5N)cc4OC)cc3C2=O)C(=O)N1.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1ccccc1OCC(=O)NCCCCCCCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cc(C)c(OC)c(OC)c1
• InChI: InChI=1S/C59H73N5O11.C37H46N8O7/c1-7-43(41-33-39(4)54(73-6)51(34-41)72-5)56(68)63-31-17-14-19-48(63)59(71)75-50(27-23-40-22-21-37(2)38(3)32-40)45-18-12-13-20-49(45)74-36-53(66)61-30-16-11-9-8-10-15-29-60-42-24-25-44-46(35-42)58(70)64(57(44)69)47-26-28-52(65)62-55(47)67;1-22-10-13-28(34(47)43-22)45-35(48)26-12-11-25(19-27(26)36(45)49)40-14-8-6-4-5-7-9-15-41-31(46)21-52-32-29(50-2)17-23(18-30(32)51-3)16-24-20-42-37(39)44-33(24)38/h12-13,18,20-22,24-25,32-35,43,47-48,50,60H,7-11,14-17,19,23,26-31,36H2,1-6H3,(H,61,66)(H,62,65,67);11-12,17-20,28,40H,1,4-10,13-16,21H2,2-3H3,(H,41,46)(H,43,47)(H4,38,39,42,44)/t43-,47?,48-,50+;/m0./s1
• InChIKey: UVXJWBNLYJSMIX-MOHFWWNBSA-N
• XLogP: 12.35
• TPSA: 412.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1743.08
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (CID 161208428) is 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is C=C1CCC(N2C(=O)c3ccc(NCCCCCCCCNC(=O)COc4c(OC)cc(Cc5cnc(N)nc5N)cc4OC)cc3C2=O)C(=O)N1.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1ccccc1OCC(=O)NCCCCCCCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cc(C)c(OC)c(OC)c1.

What is the InChIKey of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is UVXJWBNLYJSMIX-MOHFWWNBSA-N. The full InChI is InChI=1S/C59H73N5O11.C37H46N8O7/c1-7-43(41-33-39(4)54(73-6)51(34-41)72-5)56(68)63-31-17-14-19-48(63)59(71)75-50(27-23-40-22-21-37(2)38(3)32-40)45-18-12-13-20-49(45)74-36-53(66)61-30-16-11-9-8-10-15-29-60-42-24-25-44-46(35-42)58(70)64(57(44)69)47-26-28-52(65)62-55(47)67;1-22-10-13-28(34(47)43-22)45-35(48)26-12-11-25(19-27(26)36(45)49)40-14-8-6-4-5-7-9-15-41-31(46)21-52-32-29(50-2)17-23(18-30(32)51-3)16-24-20-42-37(39)44-33(24)38/h12-13,18,20-22,24-25,32-35,43,47-48,50,60H,7-11,14-17,19,23,26-31,36H2,1-6H3,(H,61,66)(H,62,65,67);11-12,17-20,28,40H,1,4-10,13-16,21H2,2-3H3,(H,41,46)(H,43,47)(H4,38,39,42,44)/t43-,47?,48-,50+;/m0./s1.

What are the key properties of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 1743.08 g/mol, XLogP of 12.35, 43 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]acetamide;[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 161208428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).