1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one

C26H33FN6O2 — CID 155469044

About 1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one

1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one (PubChem CID 155469044) has the molecular formula C26H33FN6O2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one.

Molecular Properties

• Compound Name: 1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one
• PubChem CID: 155469044
• Molecular Formula: C26H33FN6O2
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.26
• IUPAC Name: 1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one
• SMILES: [H]/N=C/c1cc(C)c(C2C=C(F)CN(C)CC2)cc1Nc1cc(N2CCC(=O)C(CO)C2)nc(C)n1
• InChI: InChI=1S/C26H33FN6O2/c1-16-8-19(12-28)23(10-22(16)18-4-6-32(3)14-21(27)9-18)31-25-11-26(30-17(2)29-25)33-7-5-24(35)20(13-33)15-34/h8-12,18,20,28,34H,4-7,13-15H2,1-3H3,(H,29,30,31)/b28-12+
• InChIKey: YPZMLVKQOIFDGV-KVSWJAHQSA-N
• XLogP: 3.49
• TPSA: 105.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one?

The IUPAC name of 1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one (CID 155469044) is 1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one.

What is the SMILES notation for 1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one?

The canonical SMILES for 1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one is [H]/N=C/c1cc(C)c(C2C=C(F)CN(C)CC2)cc1Nc1cc(N2CCC(=O)C(CO)C2)nc(C)n1.

What is the InChIKey of 1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one?

The InChIKey is YPZMLVKQOIFDGV-KVSWJAHQSA-N. The full InChI is InChI=1S/C26H33FN6O2/c1-16-8-19(12-28)23(10-22(16)18-4-6-32(3)14-21(27)9-18)31-25-11-26(30-17(2)29-25)33-7-5-24(35)20(13-33)15-34/h8-12,18,20,28,34H,4-7,13-15H2,1-3H3,(H,29,30,31)/b28-12+.

What are the key properties of 1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one?

1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one has a molecular weight of 480.59 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one is sourced from PubChem (CID 155469044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).