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

C27H24ClN7 — CID 72949557

IUPAC3-[2-[2-chloro-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine
SMILESCN1CCN(Cc2ccc3nc(-c4ccc(Cl)c(C#Cc5cnc6cccnn56)c4)[nH]c3c2)CC1
InChIInChI=1S/C27H24ClN7/c1-33-11-13-34(14-12-33)18-19-4-9-24-25(15-19)32-27(31-24)21-6-8-23(28)20(16-21)5-7-22-17-29-26-3-2-10-30-35(22)26/h2-4,6,8-10,15-17H,11-14,18H2,1H3,(H,31,32)
InChIKeyDTAKSGWYZCHVMI-UHFFFAOYSA-N
MW481.99 g/mol
LogP4.07
Rot. Bonds3

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

3-[2-[2-chloro-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine (PubChem CID 72949557) has the molecular formula C27H24ClN7 and a molecular weight of 481.99 g/mol. Its IUPAC name is 3-[2-[2-chloro-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-[2-[2-chloro-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine
PubChem CID72949557
Molecular FormulaC27H24ClN7
Molecular Weight481.99 g/mol
Exact Mass481.18
IUPAC Name3-[2-[2-chloro-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine
SMILESCN1CCN(Cc2ccc3nc(-c4ccc(Cl)c(C#Cc5cnc6cccnn56)c4)[nH]c3c2)CC1
InChIInChI=1S/C27H24ClN7/c1-33-11-13-34(14-12-33)18-19-4-9-24-25(15-19)32-27(31-24)21-6-8-23(28)20(16-21)5-7-22-17-29-26-3-2-10-30-35(22)26/h2-4,6,8-10,15-17H,11-14,18H2,1H3,(H,31,32)
InChIKeyDTAKSGWYZCHVMI-UHFFFAOYSA-N
XLogP4.07
TPSA65.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 54.07
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-chloro-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?
The IUPAC name of 3-[2-[2-chloro-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine (CID 72949557) is 3-[2-[2-chloro-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-[2-[2-chloro-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-[2-[2-chloro-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine is CN1CCN(Cc2ccc3nc(-c4ccc(Cl)c(C#Cc5cnc6cccnn56)c4)[nH]c3c2)CC1.
What is the InChIKey of 3-[2-[2-chloro-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?
The InChIKey is DTAKSGWYZCHVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7/c1-33-11-13-34(14-12-33)18-19-4-9-24-25(15-19)32-27(31-24)21-6-8-23(28)20(16-21)5-7-22-17-29-26-3-2-10-30-35(22)26/h2-4,6,8-10,15-17H,11-14,18H2,1H3,(H,31,32).
What are the key properties of 3-[2-[2-chloro-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?
3-[2-[2-chloro-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine has a molecular weight of 481.99 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloro-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 72949557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).