3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C51H63FN10O4 — CID 174002856

About 3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174002856) has the molecular formula C51H63FN10O4 and a molecular weight of 899.13 g/mol. Its IUPAC name is 3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174002856
• Molecular Formula: C51H63FN10O4
• Molecular Weight: 899.13 g/mol
• Exact Mass: 898.50
• IUPAC Name: 3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(N)=C(c1ccccc1)c1nc(-c2cccc(CCN3CCN(CCN4CCC(c5cc(F)cc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c2)cc(N2CCN(CCO)CC2)n1
• InChI: InChI=1S/C51H63FN10O4/c1-35(53)48(38-7-3-2-4-8-38)49-54-44(33-46(55-49)61-26-24-60(25-27-61)28-29-63)39-9-5-6-36(30-39)12-15-58-19-22-59(23-20-58)21-18-57-16-13-37(14-17-57)41-31-40(52)32-42-43(41)34-62(51(42)66)45-10-11-47(64)56-50(45)65/h2-9,30-33,37,45,63H,10-29,34,53H2,1H3,(H,56,64,65)
• InChIKey: SJERYEDRMZDPMP-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 154.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.13
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174002856) is 3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(N)=C(c1ccccc1)c1nc(-c2cccc(CCN3CCN(CCN4CCC(c5cc(F)cc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c2)cc(N2CCN(CCO)CC2)n1.

What is the InChIKey of 3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SJERYEDRMZDPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63FN10O4/c1-35(53)48(38-7-3-2-4-8-38)49-54-44(33-46(55-49)61-26-24-60(25-27-61)28-29-63)39-9-5-6-36(30-39)12-15-58-19-22-59(23-20-58)21-18-57-16-13-37(14-17-57)41-31-40(52)32-42-43(41)34-62(51(42)66)45-10-11-47(64)56-50(45)65/h2-9,30-33,37,45,63H,10-29,34,53H2,1H3,(H,56,64,65).

What are the key properties of 3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 899.13 g/mol, XLogP of 3.94, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[1-[2-[4-[2-[3-[2-(2-amino-1-phenylprop-1-enyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174002856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).