4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid

C111H125FN20O21 — CID 165009529

About 4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid

4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid (PubChem CID 165009529) has the molecular formula C111H125FN20O21 and a molecular weight of 2095.34 g/mol. Its IUPAC name is 4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid
• PubChem CID: 165009529
• Molecular Formula: C111H125FN20O21
• Molecular Weight: 2095.34 g/mol
• Exact Mass: 2093.94
• IUPAC Name: 4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid
• SMILES: CCC(=O)Cc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Cc4ccc(N5CCN(CC(=O)NCCCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nc32)cc1.CCC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(CC(=O)O)CC5)cc4)nc32)cc1.NCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF
• InChI: InChI=1S/C56H61N9O10.C36H40N8O6.C18H21N3O5.CH3F/c1-4-42(66)27-36-11-13-38(14-12-36)33-64-52-39(34-63(56(64)72)41-29-43(73-2)31-44(30-41)74-3)32-58-48(59-52)28-37-15-17-40(18-16-37)62-24-22-61(23-25-62)35-50(68)57-21-6-5-7-26-75-47-10-8-9-45-51(47)55(71)65(54(45)70)46-19-20-49(67)60-53(46)69;1-4-32(45)38-26-7-5-24(6-8-26)21-44-34-25(22-43(36(44)48)29-17-30(49-2)19-31(18-29)50-3)20-37-35(40-34)39-27-9-11-28(12-10-27)42-15-13-41(14-16-42)23-33(46)47;19-9-2-1-3-10-26-13-6-4-5-11-15(13)18(25)21(17(11)24)12-7-8-14(22)20-16(12)23;1-2/h8-18,29-32,46H,4-7,19-28,33-35H2,1-3H3,(H,57,68)(H,60,67,69);5-12,17-20H,4,13-16,21-23H2,1-3H3,(H,38,45)(H,46,47)(H,37,39,40);4-6,12H,1-3,7-10,19H2,(H,20,22,23);1H3/i;;;1D
• InChIKey: JMEPVQARYMQGNH-PBJKEDEQSA-N
• XLogP: 11.76
• TPSA: 484.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 40
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2095.34
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid?

The IUPAC name of 4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid (CID 165009529) is 4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid is CCC(=O)Cc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Cc4ccc(N5CCN(CC(=O)NCCCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nc32)cc1.CCC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(CC(=O)O)CC5)cc4)nc32)cc1.NCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF.

What is the InChIKey of 4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid?

The InChIKey is JMEPVQARYMQGNH-PBJKEDEQSA-N. The full InChI is InChI=1S/C56H61N9O10.C36H40N8O6.C18H21N3O5.CH3F/c1-4-42(66)27-36-11-13-38(14-12-36)33-64-52-39(34-63(56(64)72)41-29-43(73-2)31-44(30-41)74-3)32-58-48(59-52)28-37-15-17-40(18-16-37)62-24-22-61(23-25-62)35-50(68)57-21-6-5-7-26-75-47-10-8-9-45-51(47)55(71)65(54(45)70)46-19-20-49(67)60-53(46)69;1-4-32(45)38-26-7-5-24(6-8-26)21-44-34-25(22-43(36(44)48)29-17-30(49-2)19-31(18-29)50-3)20-37-35(40-34)39-27-9-11-28(12-10-27)42-15-13-41(14-16-42)23-33(46)47;19-9-2-1-3-10-26-13-6-4-5-11-15(13)18(25)21(17(11)24)12-7-8-14(22)20-16(12)23;1-2/h8-18,29-32,46H,4-7,19-28,33-35H2,1-3H3,(H,57,68)(H,60,67,69);5-12,17-20H,4,13-16,21-23H2,1-3H3,(H,38,45)(H,46,47)(H,37,39,40);4-6,12H,1-3,7-10,19H2,(H,20,22,23);1H3/i;;;1D.

What are the key properties of 4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid?

4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid has a molecular weight of 2095.34 g/mol, XLogP of 11.76, 40 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 165009529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).