3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine

C25H23N5O2S — CID 78426269

IUPAC3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine
SMILESCOc1ccc(Nc2cc(NC3CC3)c3ncc(-c4cc5ccccc5s4)n3n2)cc1OC
InChIInChI=1S/C25H23N5O2S/c1-31-20-10-9-17(12-21(20)32-2)28-24-13-18(27-16-7-8-16)25-26-14-19(30(25)29-24)23-11-15-5-3-4-6-22(15)33-23/h3-6,9-14,16,27H,7-8H2,1-2H3,(H,28,29)
InChIKeyLLIAMOPBNYETPE-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.95
Rot. Bonds7

About 3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine

3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine (PubChem CID 78426269) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine
PubChem CID78426269
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine
SMILESCOc1ccc(Nc2cc(NC3CC3)c3ncc(-c4cc5ccccc5s4)n3n2)cc1OC
InChIInChI=1S/C25H23N5O2S/c1-31-20-10-9-17(12-21(20)32-2)28-24-13-18(27-16-7-8-16)25-26-14-19(30(25)29-24)23-11-15-5-3-4-6-22(15)33-23/h3-6,9-14,16,27H,7-8H2,1-2H3,(H,28,29)
InChIKeyLLIAMOPBNYETPE-UHFFFAOYSA-N
XLogP5.95
TPSA72.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine (CID 78426269) is 3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine is COc1ccc(Nc2cc(NC3CC3)c3ncc(-c4cc5ccccc5s4)n3n2)cc1OC.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine?
The InChIKey is LLIAMOPBNYETPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-31-20-10-9-17(12-21(20)32-2)28-24-13-18(27-16-7-8-16)25-26-14-19(30(25)29-24)23-11-15-5-3-4-6-22(15)33-23/h3-6,9-14,16,27H,7-8H2,1-2H3,(H,28,29).
What are the key properties of 3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine?
3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine has a molecular weight of 457.56 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-8-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazine-6,8-diamine is sourced from PubChem (CID 78426269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).