3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide

C57H75FN12O5 — CID 176582587

About 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide

3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide (PubChem CID 176582587) has the molecular formula C57H75FN12O5 and a molecular weight of 1027.30 g/mol. Its IUPAC name is 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide
• PubChem CID: 176582587
• Molecular Formula: C57H75FN12O5
• Molecular Weight: 1027.30 g/mol
• Exact Mass: 1026.60
• IUPAC Name: 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide
• SMILES: C=C/C=C(C(\C=O)=C\C)/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCN(CC4CCN(CCCNC(=O)c5cccc(C6CCCN(C(=O)CN7Cc8cncnc8C7)C6)c5)CC4)CC3)CC2)c1)=N\NC
• InChI: InChI=1S/C57H75FN12O5/c1-4-9-49(44(5-2)40-71)52(63-59-3)31-43-13-14-51(58)50(30-43)57(75)69-28-26-68(27-29-69)54(72)38-66-24-22-65(23-25-66)34-42-15-20-64(21-16-42)18-8-17-61-56(74)46-11-6-10-45(32-46)47-12-7-19-70(36-47)55(73)39-67-35-48-33-60-41-62-53(48)37-67/h4-6,9-11,13-14,30,32-33,40-42,47,59H,1,7-8,12,15-29,31,34-39H2,2-3H3,(H,61,74)/b44-5+,49-9+,63-52-
• InChIKey: OEYLXSJJPTVYNM-FIVNELENSA-N
• XLogP: 4.15
• TPSA: 170.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.30
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide?

The IUPAC name of 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide (CID 176582587) is 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide.

What is the SMILES notation for 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide?

The canonical SMILES for 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide is C=C/C=C(C(\C=O)=C\C)/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCN(CC4CCN(CCCNC(=O)c5cccc(C6CCCN(C(=O)CN7Cc8cncnc8C7)C6)c5)CC4)CC3)CC2)c1)=N\NC.

What is the InChIKey of 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide?

The InChIKey is OEYLXSJJPTVYNM-FIVNELENSA-N. The full InChI is InChI=1S/C57H75FN12O5/c1-4-9-49(44(5-2)40-71)52(63-59-3)31-43-13-14-51(58)50(30-43)57(75)69-28-26-68(27-29-69)54(72)38-66-24-22-65(23-25-66)34-42-15-20-64(21-16-42)18-8-17-61-56(74)46-11-6-10-45(32-46)47-12-7-19-70(36-47)55(73)39-67-35-48-33-60-41-62-53(48)37-67/h4-6,9-11,13-14,30,32-33,40-42,47,59H,1,7-8,12,15-29,31,34-39H2,2-3H3,(H,61,74)/b44-5+,49-9+,63-52-.

What are the key properties of 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide?

3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide has a molecular weight of 1027.30 g/mol, XLogP of 4.15, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]-N-[3-[4-[[4-[2-[4-[2-fluoro-5-[(2Z,3E)-2-(methylhydrazinylidene)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]benzamide is sourced from PubChem (CID 176582587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).