3-[2-(3-methylbutylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine

C21H30N8 — CID 53357693

IUPAC3-[2-(3-methylbutylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCC(C)CCNc1ncc(-c2cnc3ccc(NC4CCN(C)CC4)nn23)cn1
InChIInChI=1S/C21H30N8/c1-15(2)6-9-22-21-24-12-16(13-25-21)18-14-23-20-5-4-19(27-29(18)20)26-17-7-10-28(3)11-8-17/h4-5,12-15,17H,6-11H2,1-3H3,(H,26,27)(H,22,24,25)
InChIKeyUFCQPBGQTNWGHB-UHFFFAOYSA-N
MW394.53 g/mol
LogP3.15
Rot. Bonds7

About 3-[2-(3-methylbutylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine

3-[2-(3-methylbutylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 53357693) has the molecular formula C21H30N8 and a molecular weight of 394.53 g/mol. Its IUPAC name is 3-[2-(3-methylbutylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[2-(3-methylbutylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID53357693
Molecular FormulaC21H30N8
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC Name3-[2-(3-methylbutylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCC(C)CCNc1ncc(-c2cnc3ccc(NC4CCN(C)CC4)nn23)cn1
InChIInChI=1S/C21H30N8/c1-15(2)6-9-22-21-24-12-16(13-25-21)18-14-23-20-5-4-19(27-29(18)20)26-17-7-10-28(3)11-8-17/h4-5,12-15,17H,6-11H2,1-3H3,(H,26,27)(H,22,24,25)
InChIKeyUFCQPBGQTNWGHB-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-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-[2-(3-methylbutylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine (CID 53357693) is 3-[2-(3-methylbutylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-[2-(3-methylbutylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-[2-(3-methylbutylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine is CC(C)CCNc1ncc(-c2cnc3ccc(NC4CCN(C)CC4)nn23)cn1.
What is the InChIKey of 3-[2-(3-methylbutylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is UFCQPBGQTNWGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8/c1-15(2)6-9-22-21-24-12-16(13-25-21)18-14-23-20-5-4-19(27-29(18)20)26-17-7-10-28(3)11-8-17/h4-5,12-15,17H,6-11H2,1-3H3,(H,26,27)(H,22,24,25).
What are the key properties of 3-[2-(3-methylbutylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
3-[2-(3-methylbutylamino)pyrimidin-5-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-5-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 53357693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).