(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide

C31H32F3N7O3 — CID 66547719

About (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide

(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide (PubChem CID 66547719) has the molecular formula C31H32F3N7O3 and a molecular weight of 607.64 g/mol. Its IUPAC name is (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide
• PubChem CID: 66547719
• Molecular Formula: C31H32F3N7O3
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.25
• IUPAC Name: (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide
• SMILES: C/C(=C\C(=O)Nc1ccc(CC(=O)N2CC=C(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C31H32F3N7O3/c1-20(31(32,33)34)14-28(42)38-25-4-2-21(3-5-25)15-29(43)41-8-6-22(7-9-41)23-16-26(24-18-36-30(35)37-19-24)39-27(17-23)40-10-12-44-13-11-40/h2-6,14,16-19H,7-13,15H2,1H3,(H,38,42)(H2,35,36,37)/b20-14+
• InChIKey: BUVOAYOSALBVCD-XSFVSMFZSA-N
• XLogP: 4.26
• TPSA: 126.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
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 (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide?

The IUPAC name of (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide (CID 66547719) is (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide.

What is the SMILES notation for (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide?

The canonical SMILES for (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide is C/C(=C\C(=O)Nc1ccc(CC(=O)N2CC=C(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F.

What is the InChIKey of (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide?

The InChIKey is BUVOAYOSALBVCD-XSFVSMFZSA-N. The full InChI is InChI=1S/C31H32F3N7O3/c1-20(31(32,33)34)14-28(42)38-25-4-2-21(3-5-25)15-29(43)41-8-6-22(7-9-41)23-16-26(24-18-36-30(35)37-19-24)39-27(17-23)40-10-12-44-13-11-40/h2-6,14,16-19H,7-13,15H2,1H3,(H,38,42)(H2,35,36,37)/b20-14+.

What are the key properties of (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide?

(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide has a molecular weight of 607.64 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide is sourced from PubChem (CID 66547719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).