1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C34H33F3N8O — CID 141468034

About 1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 141468034) has the molecular formula C34H33F3N8O and a molecular weight of 626.69 g/mol. Its IUPAC name is 1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 141468034
• Molecular Formula: C34H33F3N8O
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.27
• IUPAC Name: 1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: CCc1cnc(-c2ccc(C#Cc3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cn2)n1C#N
• InChI: InChI=1S/C34H33F3N8O/c1-4-29-20-40-32(45(29)22-38)31-12-7-24(19-39-31)6-8-25-17-27(10-5-23(25)2)41-33(46)42-28-11-9-26(30(18-28)34(35,36)37)21-44-15-13-43(3)14-16-44/h5,7,9-12,17-20H,4,13-16,21H2,1-3H3,(H2,41,42,46)
• InChIKey: JRUANFOJYMQYKN-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 102.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 141468034) is 1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CCc1cnc(-c2ccc(C#Cc3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cn2)n1C#N.

What is the InChIKey of 1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is JRUANFOJYMQYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O/c1-4-29-20-40-32(45(29)22-38)31-12-7-24(19-39-31)6-8-25-17-27(10-5-23(25)2)41-33(46)42-28-11-9-26(30(18-28)34(35,36)37)21-44-15-13-43(3)14-16-44/h5,7,9-12,17-20H,4,13-16,21H2,1-3H3,(H2,41,42,46).

What are the key properties of 1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 626.69 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 141468034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).