4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C43H50ClN11O7 — CID 139482875

About 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 139482875) has the molecular formula C43H50ClN11O7 and a molecular weight of 868.40 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• PubChem CID: 139482875
• Molecular Formula: C43H50ClN11O7
• Molecular Weight: 868.40 g/mol
• Exact Mass: 867.36
• IUPAC Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• SMILES: NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C43H50ClN11O7/c44-28-6-4-27(5-7-28)31(50-42(61)43(45)13-18-54(19-14-43)38-30-10-15-47-37(30)48-26-49-38)11-17-52-20-22-53(23-21-52)35(57)12-24-62-25-16-46-32-3-1-2-29-36(32)41(60)55(40(29)59)33-8-9-34(56)51-39(33)58/h1-7,10,15,26,31,33,46H,8-9,11-14,16-25,45H2,(H,50,61)(H,47,48,49)(H,51,56,58)/t31-,33?/m0/s1
• InChIKey: FXYLZSIMJCPDIZ-MOJIJOCKSA-N
• XLogP: 2.22
• TPSA: 228.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.40
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 139482875) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

What is the SMILES notation for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The canonical SMILES for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The InChIKey is FXYLZSIMJCPDIZ-MOJIJOCKSA-N. The full InChI is InChI=1S/C43H50ClN11O7/c44-28-6-4-27(5-7-28)31(50-42(61)43(45)13-18-54(19-14-43)38-30-10-15-47-37(30)48-26-49-38)11-17-52-20-22-53(23-21-52)35(57)12-24-62-25-16-46-32-3-1-2-29-36(32)41(60)55(40(29)59)33-8-9-34(56)51-39(33)58/h1-7,10,15,26,31,33,46H,8-9,11-14,16-25,45H2,(H,50,61)(H,47,48,49)(H,51,56,58)/t31-,33?/m0/s1.

What are the key properties of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 868.40 g/mol, XLogP of 2.22, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 139482875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).