2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine

C18H22N6S — CID 166922770

IUPAC2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine
SMILESCc1cn2nc(/N=C/c3sc(C4CCNCC4)cc3N)cc(C)c2n1
InChIInChI=1S/C18H22N6S/c1-11-7-17(23-24-10-12(2)22-18(11)24)21-9-16-14(19)8-15(25-16)13-3-5-20-6-4-13/h7-10,13,20H,3-6,19H2,1-2H3/b21-9+
InChIKeyLXZJMAZOEHCBRV-ZVBGSRNCSA-N
MW354.48 g/mol
LogP3.21
Rot. Bonds3

About 2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine

2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine (PubChem CID 166922770) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine.

Molecular Properties

Compound Name2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine
PubChem CID166922770
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine
SMILESCc1cn2nc(/N=C/c3sc(C4CCNCC4)cc3N)cc(C)c2n1
InChIInChI=1S/C18H22N6S/c1-11-7-17(23-24-10-12(2)22-18(11)24)21-9-16-14(19)8-15(25-16)13-3-5-20-6-4-13/h7-10,13,20H,3-6,19H2,1-2H3/b21-9+
InChIKeyLXZJMAZOEHCBRV-ZVBGSRNCSA-N
XLogP3.21
TPSA80.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine?
The IUPAC name of 2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine (CID 166922770) is 2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine.
What is the SMILES notation for 2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine?
The canonical SMILES for 2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine is Cc1cn2nc(/N=C/c3sc(C4CCNCC4)cc3N)cc(C)c2n1.
What is the InChIKey of 2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine?
The InChIKey is LXZJMAZOEHCBRV-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H22N6S/c1-11-7-17(23-24-10-12(2)22-18(11)24)21-9-16-14(19)8-15(25-16)13-3-5-20-6-4-13/h7-10,13,20H,3-6,19H2,1-2H3/b21-9+.
What are the key properties of 2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine?
2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine has a molecular weight of 354.48 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)iminomethyl]-5-piperidin-4-ylthiophen-3-amine is sourced from PubChem (CID 166922770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).