3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine

C27H25N7 — CID 166632695

IUPAC3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine
SMILESCc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C27H25N7/c1-19-5-6-21(16-20(19)7-8-23-18-28-26-4-3-11-29-34(23)26)27-30-24-10-9-22(17-25(24)31-27)33-14-12-32(2)13-15-33/h3-6,9-11,16-18H,12-15H2,1-2H3,(H,30,31)
InChIKeyHLYRYNGNUBRUBV-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.73
Rot. Bonds2

About 3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine

3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine (PubChem CID 166632695) has the molecular formula C27H25N7 and a molecular weight of 447.55 g/mol. Its IUPAC name is 3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine
PubChem CID166632695
Molecular FormulaC27H25N7
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Name3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine
SMILESCc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C27H25N7/c1-19-5-6-21(16-20(19)7-8-23-18-28-26-4-3-11-29-34(23)26)27-30-24-10-9-22(17-25(24)31-27)33-14-12-32(2)13-15-33/h3-6,9-11,16-18H,12-15H2,1-2H3,(H,30,31)
InChIKeyHLYRYNGNUBRUBV-UHFFFAOYSA-N
XLogP3.73
TPSA65.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?
The IUPAC name of 3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine (CID 166632695) is 3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine is Cc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of 3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?
The InChIKey is HLYRYNGNUBRUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7/c1-19-5-6-21(16-20(19)7-8-23-18-28-26-4-3-11-29-34(23)26)27-30-24-10-9-22(17-25(24)31-27)33-14-12-32(2)13-15-33/h3-6,9-11,16-18H,12-15H2,1-2H3,(H,30,31).
What are the key properties of 3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?
3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine has a molecular weight of 447.55 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 166632695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).