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

C28H25ClN6 — CID 157097052

IUPAC3-[2-[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine
SMILESCN1CCN(Cc2ccc3c(c2)CC(c2ccc(Cl)c(C#Cc4cnc5cccnn45)c2)=N3)CC1
InChIInChI=1S/C28H25ClN6/c1-33-11-13-34(14-12-33)19-20-4-9-26-23(15-20)17-27(32-26)22-6-8-25(29)21(16-22)5-7-24-18-30-28-3-2-10-31-35(24)28/h2-4,6,8-10,15-16,18H,11-14,17,19H2,1H3
InChIKeyAFIHCCFUDPVPMF-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.21
Rot. Bonds3

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

3-[2-[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine (PubChem CID 157097052) has the molecular formula C28H25ClN6 and a molecular weight of 481.00 g/mol. Its IUPAC name is 3-[2-[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-[2-[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine
PubChem CID157097052
Molecular FormulaC28H25ClN6
Molecular Weight481.00 g/mol
Exact Mass480.18
IUPAC Name3-[2-[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine
SMILESCN1CCN(Cc2ccc3c(c2)CC(c2ccc(Cl)c(C#Cc4cnc5cccnn45)c2)=N3)CC1
InChIInChI=1S/C28H25ClN6/c1-33-11-13-34(14-12-33)19-20-4-9-26-23(15-20)17-27(32-26)22-6-8-25(29)21(16-22)5-7-24-18-30-28-3-2-10-31-35(24)28/h2-4,6,8-10,15-16,18H,11-14,17,19H2,1H3
InChIKeyAFIHCCFUDPVPMF-UHFFFAOYSA-N
XLogP4.21
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole
CID 147395620
N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58945685
3-chloro-N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;3-fluoro-N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 165044142
N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide
CID 164706782
5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 146476091
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone
CID 148579565
1-[(4-imidazo[1,2-b]pyridazin-3-ylphenyl)methyl]pyrrolidin-3-ol
CID 170511377
N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146476110
2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-phenyl-1H-imidazo[4,5-b]pyridine
CID 141173667
4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]quinoline
CID 10861098
3-bromoimidazo[1,5-a]pyridine;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;ethynyl(trimethyl)silane;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone
CID 163905617
4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine
CID 123344564

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?
The IUPAC name of 3-[2-[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine (CID 157097052) is 3-[2-[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-[2-[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-[2-[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine is CN1CCN(Cc2ccc3c(c2)CC(c2ccc(Cl)c(C#Cc4cnc5cccnn45)c2)=N3)CC1.
What is the InChIKey of 3-[2-[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?
The InChIKey is AFIHCCFUDPVPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6/c1-33-11-13-34(14-12-33)19-20-4-9-26-23(15-20)17-27(32-26)22-6-8-25(29)21(16-22)5-7-24-18-30-28-3-2-10-31-35(24)28/h2-4,6,8-10,15-16,18H,11-14,17,19H2,1H3.
What are the key properties of 3-[2-[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?
3-[2-[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine has a molecular weight of 481.00 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 157097052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).