N-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine

C23H26N8OS — CID 143942701

IUPACN-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine
SMILESCNc1cn2nc(C(C)c3nnc4ccc(-c5ccc(CNCCSC)o5)cn34)ccc2n1
InChIInChI=1S/C23H26N8OS/c1-15(18-6-9-21-26-20(24-2)14-31(21)29-18)23-28-27-22-8-4-16(13-30(22)23)19-7-5-17(32-19)12-25-10-11-33-3/h4-9,13-15,24-25H,10-12H2,1-3H3
InChIKeyOELRSLXKJWIBNE-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.68
Rot. Bonds9

About N-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine

N-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine (PubChem CID 143942701) has the molecular formula C23H26N8OS and a molecular weight of 462.58 g/mol. Its IUPAC name is N-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine.

Molecular Properties

Compound NameN-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine
PubChem CID143942701
Molecular FormulaC23H26N8OS
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC NameN-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine
SMILESCNc1cn2nc(C(C)c3nnc4ccc(-c5ccc(CNCCSC)o5)cn34)ccc2n1
InChIInChI=1S/C23H26N8OS/c1-15(18-6-9-21-26-20(24-2)14-31(21)29-18)23-28-27-22-8-4-16(13-30(22)23)19-7-5-17(32-19)12-25-10-11-33-3/h4-9,13-15,24-25H,10-12H2,1-3H3
InChIKeyOELRSLXKJWIBNE-UHFFFAOYSA-N
XLogP3.68
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine?
The IUPAC name of N-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine (CID 143942701) is N-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine.
What is the SMILES notation for N-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine?
The canonical SMILES for N-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine is CNc1cn2nc(C(C)c3nnc4ccc(-c5ccc(CNCCSC)o5)cn34)ccc2n1.
What is the InChIKey of N-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine?
The InChIKey is OELRSLXKJWIBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8OS/c1-15(18-6-9-21-26-20(24-2)14-31(21)29-18)23-28-27-22-8-4-16(13-30(22)23)19-7-5-17(32-19)12-25-10-11-33-3/h4-9,13-15,24-25H,10-12H2,1-3H3.
What are the key properties of N-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine?
N-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine has a molecular weight of 462.58 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[1-[6-[5-[(2-methylsulfanylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-amine is sourced from PubChem (CID 143942701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).