3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide

C21H22F3N5O4 — CID 158869735

About 3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide

3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide (PubChem CID 158869735) has the molecular formula C21H22F3N5O4 and a molecular weight of 465.43 g/mol. Its IUPAC name is 3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: 3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
• PubChem CID: 158869735
• Molecular Formula: C21H22F3N5O4
• Molecular Weight: 465.43 g/mol
• Exact Mass: 465.16
• IUPAC Name: 3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
• SMILES: NC=C(C(=O)Nc1cc2c(cc1N1CCOCC1)O[C@@](CO)(C(F)(F)F)C2)c1ncccn1
• InChI: InChI=1S/C21H22F3N5O4/c22-21(23,24)20(12-30)10-13-8-15(16(9-17(13)33-20)29-4-6-32-7-5-29)28-19(31)14(11-25)18-26-2-1-3-27-18/h1-3,8-9,11,30H,4-7,10,12,25H2,(H,28,31)/t20-/m0/s1
• InChIKey: ZCHULKGWYAWJMS-FQEVSTJZSA-N
• XLogP: 1.48
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.43
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?

The IUPAC name of 3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide (CID 158869735) is 3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide.

What is the SMILES notation for 3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?

The canonical SMILES for 3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide is NC=C(C(=O)Nc1cc2c(cc1N1CCOCC1)O[C@@](CO)(C(F)(F)F)C2)c1ncccn1.

What is the InChIKey of 3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?

The InChIKey is ZCHULKGWYAWJMS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22F3N5O4/c22-21(23,24)20(12-30)10-13-8-15(16(9-17(13)33-20)29-4-6-32-7-5-29)28-19(31)14(11-25)18-26-2-1-3-27-18/h1-3,8-9,11,30H,4-7,10,12,25H2,(H,28,31)/t20-/m0/s1.

What are the key properties of 3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?

3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide has a molecular weight of 465.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(2S)-2-(hydroxymethyl)-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide is sourced from PubChem (CID 158869735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).