[3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate

C28H36FN7O4 — CID 158282257

About [3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate

[3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 158282257) has the molecular formula C28H36FN7O4 and a molecular weight of 553.64 g/mol. Its IUPAC name is [3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

• Compound Name: [3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
• PubChem CID: 158282257
• Molecular Formula: C28H36FN7O4
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.28
• IUPAC Name: [3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
• SMILES: [H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cnc(OCC4CCN(C(=O)C5CC5)CC4)nc3)CC2)c1F
• InChI: InChI=1S/C28H36FN7O4/c29-26-21(18-39-25(37)14-24(30)31)2-1-3-23(26)35-12-10-34(11-13-35)22-15-32-28(33-16-22)40-17-19-6-8-36(9-7-19)27(38)20-4-5-20/h1-3,15-16,19-20H,4-14,17-18H2,(H3,30,31)
• InChIKey: GKITYAQBRHEOHW-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 137.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
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 [3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?

The IUPAC name of [3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate (CID 158282257) is [3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate.

What is the SMILES notation for [3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?

The canonical SMILES for [3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cnc(OCC4CCN(C(=O)C5CC5)CC4)nc3)CC2)c1F.

What is the InChIKey of [3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?

The InChIKey is GKITYAQBRHEOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O4/c29-26-21(18-39-25(37)14-24(30)31)2-1-3-23(26)35-12-10-34(11-13-35)22-15-32-28(33-16-22)40-17-19-6-8-36(9-7-19)27(38)20-4-5-20/h1-3,15-16,19-20H,4-14,17-18H2,(H3,30,31).

What are the key properties of [3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?

[3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 553.64 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 158282257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).