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

C₃₄H₃₇F₃N₈O₃ — CID 154640444

About 3-[2-[2-[[3-methoxy-1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 154640444) has the molecular formula C₃₄H₃₇F₃N₈O₃ and a molecular weight of 662.72 g/mol. Its IUPAC name is 3-[2-[2-[[3-methoxy-1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 154640444
• Molecular Formula: C₃₄H₃₇F₃N₈O₃
• Molecular Weight: 662.72 g/mol
• Exact Mass: 662.29
• IUPAC Name: 3-[2-[2-[[3-methoxy-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: COCCn1cc(Nc2ncc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cn2)c(OC)n1
• InChI: InChI=1S/C34H37F3N8O3/c1-23-5-7-26(31(46)40-28-10-9-27(29(18-28)34(35,36)37)21-44-13-11-43(2)12-14-44)17-25(23)8-6-24-19-38-33(39-20-24)41-30-22-45(15-16-47-3)42-32(30)48-4/h5,7,9-10,17-20,22H,11-16,21H2,1-4H3,(H,40,46)(H,38,39,41)
• InChIKey: CZHBBDUYFQMQCC-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.72
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 154640444) is 3-[2-[2-[[3-methoxy-1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COCCn1cc(Nc2ncc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cn2)c(OC)n1.

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

The InChIKey is CZHBBDUYFQMQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N8O3/c1-23-5-7-26(31(46)40-28-10-9-27(29(18-28)34(35,36)37)21-44-13-11-43(2)12-14-44)17-25(23)8-6-24-19-38-33(39-20-24)41-30-22-45(15-16-47-3)42-32(30)48-4/h5,7,9-10,17-20,22H,11-16,21H2,1-4H3,(H,40,46)(H,38,39,41).

What are the key properties of 3-[2-[2-[[3-methoxy-1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-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 662.72 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[3-methoxy-1-(2-methoxyethyl)pyrazol-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 154640444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154640444 — identifiers, structure, computed properties (public domain)

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