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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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).