N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide

C35H35F3N8O3 — CID 77137294

About N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide

N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide (PubChem CID 77137294) has the molecular formula C35H35F3N8O3 and a molecular weight of 672.71 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
• PubChem CID: 77137294
• Molecular Formula: C35H35F3N8O3
• Molecular Weight: 672.71 g/mol
• Exact Mass: 672.28
• IUPAC Name: N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
• SMILES: Nc1ncc(-c2cc(N3CCN(C(=O)Cc4ccc(NC(=O)C=C(c5ccccc5)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1
• InChI: InChI=1S/C35H35F3N8O3/c36-35(37,38)29(25-4-2-1-3-5-25)21-32(47)42-27-8-6-24(7-9-27)18-33(48)46-12-10-44(11-13-46)28-19-30(26-22-40-34(39)41-23-26)43-31(20-28)45-14-16-49-17-15-45/h1-9,19-23H,10-18H2,(H,42,47)(H2,39,40,41)
• InChIKey: YYWDCFOPMSEJKM-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 129.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.71
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?

The IUPAC name of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide (CID 77137294) is N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide.

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

The canonical SMILES for N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide is Nc1ncc(-c2cc(N3CCN(C(=O)Cc4ccc(NC(=O)C=C(c5ccccc5)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1.

What is the InChIKey of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?

The InChIKey is YYWDCFOPMSEJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N8O3/c36-35(37,38)29(25-4-2-1-3-5-25)21-32(47)42-27-8-6-24(7-9-27)18-33(48)46-12-10-44(11-13-46)28-19-30(26-22-40-34(39)41-23-26)43-31(20-28)45-14-16-49-17-15-45/h1-9,19-23H,10-18H2,(H,42,47)(H2,39,40,41).

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

N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide has a molecular weight of 672.71 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide is sourced from PubChem (CID 77137294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).