[2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C28H38FN7O5 — CID 126561509

About [2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 126561509) has the molecular formula C28H38FN7O5 and a molecular weight of 571.65 g/mol. Its IUPAC name is [2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

• Compound Name: [2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
• PubChem CID: 126561509
• Molecular Formula: C28H38FN7O5
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.29
• IUPAC Name: [2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
• SMILES: CC(C)(CCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1)OC1CCCCO1
• InChI: InChI=1S/C28H38FN7O5/c1-28(2,41-23-8-3-4-14-38-23)11-15-40-35-21-9-12-36(13-10-21)26-32-16-20(17-33-26)22-7-5-6-19(24(22)29)18-39-27(37)34-25(30)31/h5-7,16-17,23H,3-4,8-15,18H2,1-2H3,(H4,30,31,34,37)
• InChIKey: BHFYBIZUEMKQKW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 159.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The IUPAC name of [2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 126561509) is [2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

What is the SMILES notation for [2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The canonical SMILES for [2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is CC(C)(CCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1)OC1CCCCO1.

What is the InChIKey of [2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

The InChIKey is BHFYBIZUEMKQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN7O5/c1-28(2,41-23-8-3-4-14-38-23)11-15-40-35-21-9-12-36(13-10-21)26-32-16-20(17-33-26)22-7-5-6-19(24(22)29)18-39-27(37)34-25(30)31/h5-7,16-17,23H,3-4,8-15,18H2,1-2H3,(H4,30,31,34,37).

What are the key properties of [2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?

[2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 571.65 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-3-[2-[4-[3-methyl-3-(oxan-2-yloxy)butoxy]iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 126561509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).