2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C29H28FN7O4 — CID 175654795

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 175654795) has the molecular formula C29H28FN7O4 and a molecular weight of 557.59 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 175654795
• Molecular Formula: C29H28FN7O4
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.22
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: Cc1cccnc1Nc1cc(CC2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ncn1
• InChI: InChI=1S/C29H28FN7O4/c1-16-3-2-8-31-26(16)34-24-12-18(32-15-33-24)11-17-6-9-36(10-7-17)23-14-20-19(13-21(23)30)28(40)37(29(20)41)22-4-5-25(38)35-27(22)39/h2-3,8,12-15,17,22H,4-7,9-11H2,1H3,(H,35,38,39)(H,31,32,33,34)
• InChIKey: KHVDMJHLICOVFG-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 175654795) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is Cc1cccnc1Nc1cc(CC2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ncn1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is KHVDMJHLICOVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O4/c1-16-3-2-8-31-26(16)34-24-12-18(32-15-33-24)11-17-6-9-36(10-7-17)23-14-20-19(13-21(23)30)28(40)37(29(20)41)22-4-5-25(38)35-27(22)39/h2-3,8,12-15,17,22H,4-7,9-11H2,1H3,(H,35,38,39)(H,31,32,33,34).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 557.59 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 175654795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).