4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

C35H38F3N7O4 — CID 58588128

About 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58588128) has the molecular formula C35H38F3N7O4 and a molecular weight of 677.73 g/mol. Its IUPAC name is 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58588128
• Molecular Formula: C35H38F3N7O4
• Molecular Weight: 677.73 g/mol
• Exact Mass: 677.29
• IUPAC Name: 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Oc1ncccc1-c1ccnc(NCCCN2CCOCC2)n1
• InChI: InChI=1S/C35H38F3N7O4/c1-24-5-6-25(32(46)42-29-23-26(35(36,37)38)7-8-30(29)45-16-20-48-21-17-45)22-31(24)49-33-27(4-2-10-39-33)28-9-12-41-34(43-28)40-11-3-13-44-14-18-47-19-15-44/h2,4-10,12,22-23H,3,11,13-21H2,1H3,(H,42,46)(H,40,41,43)
• InChIKey: JEWYNMFLTIHAGO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 113.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.73
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (CID 58588128) is 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Oc1ncccc1-c1ccnc(NCCCN2CCOCC2)n1.

What is the InChIKey of 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JEWYNMFLTIHAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O4/c1-24-5-6-25(32(46)42-29-23-26(35(36,37)38)7-8-30(29)45-16-20-48-21-17-45)22-31(24)49-33-27(4-2-10-39-33)28-9-12-41-34(43-28)40-11-3-13-44-14-18-47-19-15-44/h2,4-10,12,22-23H,3,11,13-21H2,1H3,(H,42,46)(H,40,41,43).

What are the key properties of 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?

4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 677.73 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58588128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).