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

C24H28N8O — CID 53357690

IUPAC3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(CNc2nccc(-c3cnc4ccc(NC5CCN(C)CC5)nn34)n2)cc1
InChIInChI=1S/C24H28N8O/c1-31-13-10-18(11-14-31)28-22-7-8-23-26-16-21(32(23)30-22)20-9-12-25-24(29-20)27-15-17-3-5-19(33-2)6-4-17/h3-9,12,16,18H,10-11,13-15H2,1-2H3,(H,28,30)(H,25,27,29)
InChIKeySVXIBWXOYCZAST-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.31
Rot. Bonds7

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

3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 53357690) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID53357690
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(CNc2nccc(-c3cnc4ccc(NC5CCN(C)CC5)nn34)n2)cc1
InChIInChI=1S/C24H28N8O/c1-31-13-10-18(11-14-31)28-22-7-8-23-26-16-21(32(23)30-22)20-9-12-25-24(29-20)27-15-17-3-5-19(33-2)6-4-17/h3-9,12,16,18H,10-11,13-15H2,1-2H3,(H,28,30)(H,25,27,29)
InChIKeySVXIBWXOYCZAST-UHFFFAOYSA-N
XLogP3.31
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine (CID 53357690) is 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine is COc1ccc(CNc2nccc(-c3cnc4ccc(NC5CCN(C)CC5)nn34)n2)cc1.
What is the InChIKey of 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is SVXIBWXOYCZAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-31-13-10-18(11-14-31)28-22-7-8-23-26-16-21(32(23)30-22)20-9-12-25-24(29-20)27-15-17-3-5-19(33-2)6-4-17/h3-9,12,16,18H,10-11,13-15H2,1-2H3,(H,28,30)(H,25,27,29).
What are the key properties of 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine?
3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 444.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 53357690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).