[2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane

C25H36FN7O3 — CID 159063409

About [2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane

[2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane (PubChem CID 159063409) has the molecular formula C25H36FN7O3 and a molecular weight of 501.61 g/mol. Its IUPAC name is [2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane.

Molecular Properties

• Compound Name: [2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
• PubChem CID: 159063409
• Molecular Formula: C25H36FN7O3
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.29
• IUPAC Name: [2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
• SMILES: C.[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cnc(N4CCC(C)(O)CC4)nc3)CC2)c1F
• InChI: InChI=1S/C24H32FN7O3.CH4/c1-24(34)5-7-32(8-6-24)23-28-14-18(15-29-23)30-9-11-31(12-10-30)19-4-2-3-17(22(19)25)16-35-21(33)13-20(26)27;/h2-4,14-15,34H,5-13,16H2,1H3,(H3,26,27);1H4
• InChIKey: JYTGREFVBCFYAP-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 131.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?

The IUPAC name of [2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane (CID 159063409) is [2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane.

What is the SMILES notation for [2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?

The canonical SMILES for [2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane is C.[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cnc(N4CCC(C)(O)CC4)nc3)CC2)c1F.

What is the InChIKey of [2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?

The InChIKey is JYTGREFVBCFYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN7O3.CH4/c1-24(34)5-7-32(8-6-24)23-28-14-18(15-29-23)30-9-11-31(12-10-30)19-4-2-3-17(22(19)25)16-35-21(33)13-20(26)27;/h2-4,14-15,34H,5-13,16H2,1H3,(H3,26,27);1H4.

What are the key properties of [2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?

[2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane has a molecular weight of 501.61 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane is sourced from PubChem (CID 159063409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).