3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide

C58H75FN12O7 — CID 176581252

About 3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide

3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 176581252) has the molecular formula C58H75FN12O7 and a molecular weight of 1071.31 g/mol. Its IUPAC name is 3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 176581252
• Molecular Formula: C58H75FN12O7
• Molecular Weight: 1071.31 g/mol
• Exact Mass: 1070.59
• IUPAC Name: 3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide
• SMILES: CCCN(CCc1cccc(C(=O)NCCOCCOCCN2CCC(CN3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)CC2)c1)C(=O)CN1Cc2cncnc2C1
• InChI: InChI=1S/C58H75FN12O7/c1-2-16-69(55(73)41-68-38-47-36-60-42-62-53(47)39-68)19-14-43-6-5-7-46(33-43)56(74)61-15-29-77-31-32-78-30-28-65-17-12-44(13-18-65)37-66-20-22-67(23-21-66)40-54(72)70-24-26-71(27-25-70)58(76)50-34-45(10-11-51(50)59)35-52-48-8-3-4-9-49(48)57(75)64-63-52/h3-11,33-34,36,42,44H,2,12-32,35,37-41H2,1H3,(H,61,74)(H,64,75)
• InChIKey: FPNZJRYBIDMJKH-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 192.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.31
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of 3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide (CID 176581252) is 3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for 3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for 3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide is CCCN(CCc1cccc(C(=O)NCCOCCOCCN2CCC(CN3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)CC2)c1)C(=O)CN1Cc2cncnc2C1.

What is the InChIKey of 3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is FPNZJRYBIDMJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H75FN12O7/c1-2-16-69(55(73)41-68-38-47-36-60-42-62-53(47)39-68)19-14-43-6-5-7-46(33-43)56(74)61-15-29-77-31-32-78-30-28-65-17-12-44(13-18-65)37-66-20-22-67(23-21-66)40-54(72)70-24-26-71(27-25-70)58(76)50-34-45(10-11-51(50)59)35-52-48-8-3-4-9-49(48)57(75)64-63-52/h3-11,33-34,36,42,44H,2,12-32,35,37-41H2,1H3,(H,61,74)(H,64,75).

What are the key properties of 3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide?

3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 1071.31 g/mol, XLogP of 3.32, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]-propylamino]ethyl]-N-[2-[2-[2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 176581252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).