N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide

C44H40N8O6 — CID 174357136

About N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide

N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide (PubChem CID 174357136) has the molecular formula C44H40N8O6 and a molecular weight of 776.85 g/mol. Its IUPAC name is N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide
• PubChem CID: 174357136
• Molecular Formula: C44H40N8O6
• Molecular Weight: 776.85 g/mol
• Exact Mass: 776.31
• IUPAC Name: N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide
• SMILES: Nc1ncnc2c1c(-c1ccccc1)c(-c1ccccc1)n2Cc1ccc(CNC(=O)CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C44H40N8O6/c45-40-38-36(29-8-3-1-4-9-29)39(30-10-5-2-6-11-30)51(41(38)49-26-48-40)25-28-16-14-27(15-17-28)24-47-34(53)20-22-58-23-21-46-32-13-7-12-31-37(32)44(57)52(43(31)56)33-18-19-35(54)50-42(33)55/h1-17,26,33,46H,18-25H2,(H,47,53)(H2,45,48,49)(H,50,54,55)
• InChIKey: ZSXSBLYVQNLANO-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 190.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.85
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide?

The IUPAC name of N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide (CID 174357136) is N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide.

What is the SMILES notation for N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide?

The canonical SMILES for N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide is Nc1ncnc2c1c(-c1ccccc1)c(-c1ccccc1)n2Cc1ccc(CNC(=O)CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide?

The InChIKey is ZSXSBLYVQNLANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N8O6/c45-40-38-36(29-8-3-1-4-9-29)39(30-10-5-2-6-11-30)51(41(38)49-26-48-40)25-28-16-14-27(15-17-28)24-47-34(53)20-22-58-23-21-46-32-13-7-12-31-37(32)44(57)52(43(31)56)33-18-19-35(54)50-42(33)55/h1-17,26,33,46H,18-25H2,(H,47,53)(H2,45,48,49)(H,50,54,55).

What are the key properties of N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide?

N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide has a molecular weight of 776.85 g/mol, XLogP of 4.93, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-amino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanamide is sourced from PubChem (CID 174357136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).