N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide

C40H52F3N7O4 — CID 123997428

About N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide

N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 123997428) has the molecular formula C40H52F3N7O4 and a molecular weight of 751.90 g/mol. Its IUPAC name is N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 123997428
• Molecular Formula: C40H52F3N7O4
• Molecular Weight: 751.90 g/mol
• Exact Mass: 751.40
• IUPAC Name: N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCC(=O)Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
• InChI: InChI=1S/C40H52F3N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(51)45-31-38(52)47-35-28-33(40(41,42)43)32(30-44-35)34-29-36(49-20-24-53-25-21-49)48-39(46-34)50-22-26-54-27-23-50/h3-4,6-7,9-10,12-13,15-16,28-30H,2,5,8,11,14,17-27,31H2,1H3,(H,45,51)(H,44,47,52)
• InChIKey: OSNPQCUCWWIRQT-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.90
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide (CID 123997428) is N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide.

What is the SMILES notation for N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide?

The canonical SMILES for N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCC(=O)Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.

What is the InChIKey of N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide?

The InChIKey is OSNPQCUCWWIRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52F3N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(51)45-31-38(52)47-35-28-33(40(41,42)43)32(30-44-35)34-29-36(49-20-24-53-25-21-49)48-39(46-34)50-22-26-54-27-23-50/h3-4,6-7,9-10,12-13,15-16,28-30H,2,5,8,11,14,17-27,31H2,1H3,(H,45,51)(H,44,47,52).

What are the key properties of N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide?

N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 751.90 g/mol, XLogP of 7.21, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 123997428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).