N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide

C36H33F3N6O2 — CID 58396216

About N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide

N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58396216) has the molecular formula C36H33F3N6O2 and a molecular weight of 638.69 g/mol. Its IUPAC name is N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 58396216
• Molecular Formula: C36H33F3N6O2
• Molecular Weight: 638.69 g/mol
• Exact Mass: 638.26
• IUPAC Name: N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Oc1ncccc1-c1ccnc(Cc2ccc(N3CCN(C)CC3)cc2)n1
• InChI: InChI=1S/C36H33F3N6O2/c1-24-21-28(42-34(46)26-5-3-6-27(23-26)36(37,38)39)10-13-32(24)47-35-30(7-4-15-41-35)31-14-16-40-33(43-31)22-25-8-11-29(12-9-25)45-19-17-44(2)18-20-45/h3-16,21,23H,17-20,22H2,1-2H3,(H,42,46)
• InChIKey: XPYLTUBGEZKUKK-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.69
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 58396216) is N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide is Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Oc1ncccc1-c1ccnc(Cc2ccc(N3CCN(C)CC3)cc2)n1.

What is the InChIKey of N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is XPYLTUBGEZKUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N6O2/c1-24-21-28(42-34(46)26-5-3-6-27(23-26)36(37,38)39)10-13-32(24)47-35-30(7-4-15-41-35)31-14-16-40-33(43-31)22-25-8-11-29(12-9-25)45-19-17-44(2)18-20-45/h3-16,21,23H,17-20,22H2,1-2H3,(H,42,46).

What are the key properties of N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 638.69 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58396216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).