3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C32H33F3N8O2 — CID 154640438

About 3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 154640438) has the molecular formula C32H33F3N8O2 and a molecular weight of 618.66 g/mol. Its IUPAC name is 3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 154640438
• Molecular Formula: C32H33F3N8O2
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.27
• IUPAC Name: 3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1nn(C)cc1Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
• InChI: InChI=1S/C32H33F3N8O2/c1-21-5-7-24(15-23(21)8-6-22-17-36-31(37-18-22)39-28-20-42(3)40-30(28)45-4)29(44)38-26-10-9-25(27(16-26)32(33,34)35)19-43-13-11-41(2)12-14-43/h5,7,9-10,15-18,20H,11-14,19H2,1-4H3,(H,38,44)(H,36,37,39)
• InChIKey: TZBBKLWYHWWZRX-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 154640438) is 3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1nn(C)cc1Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1.

What is the InChIKey of 3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

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

What are the key properties of 3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 618.66 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 154640438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).