1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C27H27F3N6O — CID 123340829

About 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 123340829) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 123340829
• Molecular Formula: C27H27F3N6O
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3cccc(C#Cc4ccc(N)nc4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H27F3N6O/c1-35-11-13-36(14-12-35)18-21-8-9-23(16-24(21)27(28,29)30)34-26(37)33-22-4-2-3-19(15-22)5-6-20-7-10-25(31)32-17-20/h2-4,7-10,15-17H,11-14,18H2,1H3,(H2,31,32)(H2,33,34,37)
• InChIKey: VJSDNIBXEFOWLP-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 86.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 123340829) is 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3cccc(C#Cc4ccc(N)nc4)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is VJSDNIBXEFOWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-35-11-13-36(14-12-35)18-21-8-9-23(16-24(21)27(28,29)30)34-26(37)33-22-4-2-3-19(15-22)5-6-20-7-10-25(31)32-17-20/h2-4,7-10,15-17H,11-14,18H2,1H3,(H2,31,32)(H2,33,34,37).

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

1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 508.55 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 123340829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).