N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C32H33F3N8O2 — CID 146556635

About N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556635) has the molecular formula C32H33F3N8O2 and a molecular weight of 618.66 g/mol. Its IUPAC name is N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146556635
• Molecular Formula: C32H33F3N8O2
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.27
• IUPAC Name: N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: C=NN(C)c1nc(-c2cccnc2)nc(Oc2cccc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2)c1C
• InChI: InChI=1S/C32H33F3N8O2/c1-21-29(42(4)36-2)39-28(23-7-6-12-37-19-23)40-31(21)45-26-9-5-8-25(18-26)38-30(44)22-10-11-24(27(17-22)32(33,34)35)20-43-15-13-41(3)14-16-43/h5-12,17-19H,2,13-16,20H2,1,3-4H3,(H,38,44)
• InChIKey: DEZKXLNBAJPIQF-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 99.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146556635) is N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is C=NN(C)c1nc(-c2cccnc2)nc(Oc2cccc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2)c1C.

What is the InChIKey of N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is DEZKXLNBAJPIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O2/c1-21-29(42(4)36-2)39-28(23-7-6-12-37-19-23)40-31(21)45-26-9-5-8-25(18-26)38-30(44)22-10-11-24(27(17-22)32(33,34)35)20-43-15-13-41(3)14-16-43/h5-12,17-19H,2,13-16,20H2,1,3-4H3,(H,38,44).

What are the key properties of N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 618.66 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-methyl-6-[methyl-(methylideneamino)amino]-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).