6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine

C23H21N7S — CID 71526082

IUPAC6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine
SMILESC[C@H]1CCCN1c1cccc(Nc2cc(-c3ccc4ncsc4c3)nn3ccnc23)n1
InChIInChI=1S/C23H21N7S/c1-15-4-3-10-29(15)22-6-2-5-21(27-22)26-19-13-18(28-30-11-9-24-23(19)30)16-7-8-17-20(12-16)31-14-25-17/h2,5-9,11-15H,3-4,10H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyJKTCAFUGGABURH-HNNXBMFYSA-N
MW427.54 g/mol
LogP5.13
Rot. Bonds4

About 6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine

6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine (PubChem CID 71526082) has the molecular formula C23H21N7S and a molecular weight of 427.54 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine
PubChem CID71526082
Molecular FormulaC23H21N7S
Molecular Weight427.54 g/mol
Exact Mass427.16
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine
SMILESC[C@H]1CCCN1c1cccc(Nc2cc(-c3ccc4ncsc4c3)nn3ccnc23)n1
InChIInChI=1S/C23H21N7S/c1-15-4-3-10-29(15)22-6-2-5-21(27-22)26-19-13-18(28-30-11-9-24-23(19)30)16-7-8-17-20(12-16)31-14-25-17/h2,5-9,11-15H,3-4,10H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyJKTCAFUGGABURH-HNNXBMFYSA-N
XLogP5.13
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine (CID 71526082) is 6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine is C[C@H]1CCCN1c1cccc(Nc2cc(-c3ccc4ncsc4c3)nn3ccnc23)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine?
The InChIKey is JKTCAFUGGABURH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21N7S/c1-15-4-3-10-29(15)22-6-2-5-21(27-22)26-19-13-18(28-30-11-9-24-23(19)30)16-7-8-17-20(12-16)31-14-25-17/h2,5-9,11-15H,3-4,10H2,1H3,(H,26,27)/t15-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine?
6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 427.54 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 71526082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).