3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine

C27H28N6S — CID 90388067

IUPAC3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCc1nc2ccc(Nc3cccc(CN4CCN(C)CC4)c3)nn2c1-c1cc2ccccc2s1
InChIInChI=1S/C27H28N6S/c1-19-27(24-17-21-7-3-4-9-23(21)34-24)33-26(28-19)11-10-25(30-33)29-22-8-5-6-20(16-22)18-32-14-12-31(2)13-15-32/h3-11,16-17H,12-15,18H2,1-2H3,(H,29,30)
InChIKeyRULKSQOAXQBITJ-UHFFFAOYSA-N
MW468.63 g/mol
LogP5.41
Rot. Bonds5

About 3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine

3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90388067) has the molecular formula C27H28N6S and a molecular weight of 468.63 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID90388067
Molecular FormulaC27H28N6S
Molecular Weight468.63 g/mol
Exact Mass468.21
IUPAC Name3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCc1nc2ccc(Nc3cccc(CN4CCN(C)CC4)c3)nn2c1-c1cc2ccccc2s1
InChIInChI=1S/C27H28N6S/c1-19-27(24-17-21-7-3-4-9-23(21)34-24)33-26(28-19)11-10-25(30-33)29-22-8-5-6-20(16-22)18-32-14-12-31(2)13-15-32/h3-11,16-17H,12-15,18H2,1-2H3,(H,29,30)
InChIKeyRULKSQOAXQBITJ-UHFFFAOYSA-N
XLogP5.41
TPSA48.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine (CID 90388067) is 3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine is Cc1nc2ccc(Nc3cccc(CN4CCN(C)CC4)c3)nn2c1-c1cc2ccccc2s1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is RULKSQOAXQBITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6S/c1-19-27(24-17-21-7-3-4-9-23(21)34-24)33-26(28-19)11-10-25(30-33)29-22-8-5-6-20(16-22)18-32-14-12-31(2)13-15-32/h3-11,16-17H,12-15,18H2,1-2H3,(H,29,30).
What are the key properties of 3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine?
3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 468.63 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90388067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).