3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione

C28H36FN7O2 — CID 170728239

About 3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione

3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 170728239) has the molecular formula C28H36FN7O2 and a molecular weight of 521.64 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 170728239
• Molecular Formula: C28H36FN7O2
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.29
• IUPAC Name: 3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
• SMILES: O=C1CCC(Nc2ccc(N3CCN(CC4CC5(CCN(c6ncccn6)CC5)C4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C28H36FN7O2/c29-22-16-21(32-23-3-5-25(37)33-26(23)38)2-4-24(22)35-14-12-34(13-15-35)19-20-17-28(18-20)6-10-36(11-7-28)27-30-8-1-9-31-27/h1-2,4,8-9,16,20,23,32H,3,5-7,10-15,17-19H2,(H,33,37,38)
• InChIKey: KUQDRJGWWDDXRQ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione (CID 170728239) is 3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCN(CC4CC5(CCN(c6ncccn6)CC5)C4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of 3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is KUQDRJGWWDDXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O2/c29-22-16-21(32-23-3-5-25(37)33-26(23)38)2-4-24(22)35-14-12-34(13-15-35)19-20-17-28(18-20)6-10-36(11-7-28)27-30-8-1-9-31-27/h1-2,4,8-9,16,20,23,32H,3,5-7,10-15,17-19H2,(H,33,37,38).

What are the key properties of 3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 521.64 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170728239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).