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

C23H28FN5O5S — CID 159838489

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

[3-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 159838489) has the molecular formula C23H28FN5O5S and a molecular weight of 505.57 g/mol. Its IUPAC name is [3-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

• Compound Name: [3-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
• PubChem CID: 159838489
• Molecular Formula: C23H28FN5O5S
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.18
• IUPAC Name: [3-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
• SMILES: [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OCC3CCN(S(=O)(=O)C4CC4)CC3)nc2)c1F
• InChI: InChI=1S/C23H28FN5O5S/c24-22-16(14-33-21(30)10-20(25)26)2-1-3-19(22)17-11-27-23(28-12-17)34-13-15-6-8-29(9-7-15)35(31,32)18-4-5-18/h1-3,11-12,15,18H,4-10,13-14H2,(H3,25,26)
• InChIKey: NOJOZSCLOGBVCV-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 148.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?

The IUPAC name of [3-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate (CID 159838489) is [3-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate.

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

The canonical SMILES for [3-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OCC3CCN(S(=O)(=O)C4CC4)CC3)nc2)c1F.

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

The InChIKey is NOJOZSCLOGBVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O5S/c24-22-16(14-33-21(30)10-20(25)26)2-1-3-19(22)17-11-27-23(28-12-17)34-13-15-6-8-29(9-7-15)35(31,32)18-4-5-18/h1-3,11-12,15,18H,4-10,13-14H2,(H3,25,26).

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

[3-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 505.57 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 159838489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).