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

C21H30N8 — CID 53357691

IUPAC3-[2-(3-methylbutylamino)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCC(C)CCNc1nccc(-c2cnc3ccc(NC4CCN(C)CC4)nn23)n1
InChIInChI=1S/C21H30N8/c1-15(2)6-10-22-21-23-11-7-17(26-21)18-14-24-20-5-4-19(27-29(18)20)25-16-8-12-28(3)13-9-16/h4-5,7,11,14-16H,6,8-10,12-13H2,1-3H3,(H,25,27)(H,22,23,26)
InChIKeyOXXKADUBOZUJBO-UHFFFAOYSA-N
MW394.53 g/mol
LogP3.15
Rot. Bonds7

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

3-[2-(3-methylbutylamino)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 53357691) has the molecular formula C21H30N8 and a molecular weight of 394.53 g/mol. Its IUPAC name is 3-[2-(3-methylbutylamino)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[2-(3-methylbutylamino)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID53357691
Molecular FormulaC21H30N8
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC Name3-[2-(3-methylbutylamino)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCC(C)CCNc1nccc(-c2cnc3ccc(NC4CCN(C)CC4)nn23)n1
InChIInChI=1S/C21H30N8/c1-15(2)6-10-22-21-23-11-7-17(26-21)18-14-24-20-5-4-19(27-29(18)20)25-16-8-12-28(3)13-9-16/h4-5,7,11,14-16H,6,8-10,12-13H2,1-3H3,(H,25,27)(H,22,23,26)
InChIKeyOXXKADUBOZUJBO-UHFFFAOYSA-N
XLogP3.15
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutylamino)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-[2-(3-methylbutylamino)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine (CID 53357691) is 3-[2-(3-methylbutylamino)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-[2-(3-methylbutylamino)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-[2-(3-methylbutylamino)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine is CC(C)CCNc1nccc(-c2cnc3ccc(NC4CCN(C)CC4)nn23)n1.
What is the InChIKey of 3-[2-(3-methylbutylamino)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is OXXKADUBOZUJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8/c1-15(2)6-10-22-21-23-11-7-17(26-21)18-14-24-20-5-4-19(27-29(18)20)25-16-8-12-28(3)13-9-16/h4-5,7,11,14-16H,6,8-10,12-13H2,1-3H3,(H,25,27)(H,22,23,26).
What are the key properties of 3-[2-(3-methylbutylamino)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
3-[2-(3-methylbutylamino)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 394.53 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutylamino)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 53357691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).