2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C31H30ClF3N8O2 — CID 146581398

About 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146581398) has the molecular formula C31H30ClF3N8O2 and a molecular weight of 639.08 g/mol. Its IUPAC name is 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146581398
• Molecular Formula: C31H30ClF3N8O2
• Molecular Weight: 639.08 g/mol
• Exact Mass: 638.21
• IUPAC Name: 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: [H]/N=C/c1c(NC)nc(-c2cccnc2)nc1Oc1ccc(Cl)c(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C31H30ClF3N8O2/c1-37-28-24(16-36)30(41-27(40-28)19-4-3-9-38-17-19)45-22-7-8-26(32)23(15-22)29(44)39-21-6-5-20(25(14-21)31(33,34)35)18-43-12-10-42(2)11-13-43/h3-9,14-17,36H,10-13,18H2,1-2H3,(H,39,44)(H,37,40,41)/b36-16+
• InChIKey: CJBADAFRXFRTQW-ODQASSKESA-N
• XLogP: 6.04
• TPSA: 119.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.08
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146581398) is 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is [H]/N=C/c1c(NC)nc(-c2cccnc2)nc1Oc1ccc(Cl)c(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1.

What is the InChIKey of 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is CJBADAFRXFRTQW-ODQASSKESA-N. The full InChI is InChI=1S/C31H30ClF3N8O2/c1-37-28-24(16-36)30(41-27(40-28)19-4-3-9-38-17-19)45-22-7-8-26(32)23(15-22)29(44)39-21-6-5-20(25(14-21)31(33,34)35)18-43-12-10-42(2)11-13-43/h3-9,14-17,36H,10-13,18H2,1-2H3,(H,39,44)(H,37,40,41)/b36-16+.

What are the key properties of 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 639.08 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146581398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).