N-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

C25H24N4OS — CID 90393487

IUPACN-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(C)C)c5s4)n3n2)cc1C
InChIInChI=1S/C25H24N4OS/c1-15(2)30-21-7-5-6-18-13-22(31-25(18)21)20-14-26-24-11-10-23(28-29(20)24)27-19-9-8-16(3)17(4)12-19/h5-15H,1-4H3,(H,27,28)
InChIKeyUDMSOTLKMLGSMN-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.76
Rot. Bonds5

About N-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

N-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90393487) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID90393487
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC NameN-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(C)C)c5s4)n3n2)cc1C
InChIInChI=1S/C25H24N4OS/c1-15(2)30-21-7-5-6-18-13-22(31-25(18)21)20-14-26-24-11-10-23(28-29(20)24)27-19-9-8-16(3)17(4)12-19/h5-15H,1-4H3,(H,27,28)
InChIKeyUDMSOTLKMLGSMN-UHFFFAOYSA-N
XLogP6.76
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (CID 90393487) is N-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(C)C)c5s4)n3n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is UDMSOTLKMLGSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-15(2)30-21-7-5-6-18-13-22(31-25(18)21)20-14-26-24-11-10-23(28-29(20)24)27-19-9-8-16(3)17(4)12-19/h5-15H,1-4H3,(H,27,28).
What are the key properties of N-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
N-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 428.56 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90393487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).