2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine

C21H21ClN6S — CID 46245026

IUPAC2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine
SMILESC[C@@H]1CN(c2ccc3nc(-c4ccc(Cl)s4)c(-c4ccncc4)n3n2)C[C@H](C)N1
InChIInChI=1S/C21H21ClN6S/c1-13-11-27(12-14(2)24-13)19-6-5-18-25-20(16-3-4-17(22)29-16)21(28(18)26-19)15-7-9-23-10-8-15/h3-10,13-14,24H,11-12H2,1-2H3/t13-,14+
InChIKeyPJDHZKDXFWWAFS-OKILXGFUSA-N
MW424.96 g/mol
LogP4.36
Rot. Bonds3

About 2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine

2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine (PubChem CID 46245026) has the molecular formula C21H21ClN6S and a molecular weight of 424.96 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine
PubChem CID46245026
Molecular FormulaC21H21ClN6S
Molecular Weight424.96 g/mol
Exact Mass424.12
IUPAC Name2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine
SMILESC[C@@H]1CN(c2ccc3nc(-c4ccc(Cl)s4)c(-c4ccncc4)n3n2)C[C@H](C)N1
InChIInChI=1S/C21H21ClN6S/c1-13-11-27(12-14(2)24-13)19-6-5-18-25-20(16-3-4-17(22)29-16)21(28(18)26-19)15-7-9-23-10-8-15/h3-10,13-14,24H,11-12H2,1-2H3/t13-,14+
InChIKeyPJDHZKDXFWWAFS-OKILXGFUSA-N
XLogP4.36
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.96
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine (CID 46245026) is 2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine is C[C@@H]1CN(c2ccc3nc(-c4ccc(Cl)s4)c(-c4ccncc4)n3n2)C[C@H](C)N1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine?
The InChIKey is PJDHZKDXFWWAFS-OKILXGFUSA-N. The full InChI is InChI=1S/C21H21ClN6S/c1-13-11-27(12-14(2)24-13)19-6-5-18-25-20(16-3-4-17(22)29-16)21(28(18)26-19)15-7-9-23-10-8-15/h3-10,13-14,24H,11-12H2,1-2H3/t13-,14+.
What are the key properties of 2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine?
2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine has a molecular weight of 424.96 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-b]pyridazine is sourced from PubChem (CID 46245026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).