3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine

C22H31N7 — CID 53357953

IUPAC3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCC(C)CCNc1ccc(-c2cnc3ccc(NC4CCN(C)CC4)nn23)cn1
InChIInChI=1S/C22H31N7/c1-16(2)8-11-23-20-5-4-17(14-24-20)19-15-25-22-7-6-21(27-29(19)22)26-18-9-12-28(3)13-10-18/h4-7,14-16,18H,8-13H2,1-3H3,(H,23,24)(H,26,27)
InChIKeyKIVBSGFPJMMGJQ-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.76
Rot. Bonds7

About 3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine

3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 53357953) has the molecular formula C22H31N7 and a molecular weight of 393.54 g/mol. Its IUPAC name is 3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID53357953
Molecular FormulaC22H31N7
Molecular Weight393.54 g/mol
Exact Mass393.26
IUPAC Name3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCC(C)CCNc1ccc(-c2cnc3ccc(NC4CCN(C)CC4)nn23)cn1
InChIInChI=1S/C22H31N7/c1-16(2)8-11-23-20-5-4-17(14-24-20)19-15-25-22-7-6-21(27-29(19)22)26-18-9-12-28(3)13-10-18/h4-7,14-16,18H,8-13H2,1-3H3,(H,23,24)(H,26,27)
InChIKeyKIVBSGFPJMMGJQ-UHFFFAOYSA-N
XLogP3.76
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine (CID 53357953) is 3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine is CC(C)CCNc1ccc(-c2cnc3ccc(NC4CCN(C)CC4)nn23)cn1.
What is the InChIKey of 3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is KIVBSGFPJMMGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7/c1-16(2)8-11-23-20-5-4-17(14-24-20)19-15-25-22-7-6-21(27-29(19)22)26-18-9-12-28(3)13-10-18/h4-7,14-16,18H,8-13H2,1-3H3,(H,23,24)(H,26,27).
What are the key properties of 3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 393.54 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-methylbutylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 53357953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).