N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine

C23H23ClN8S — CID 170950008

IUPACN-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine
SMILESCN1CCN(c2cc(NCc3nc4c(Cl)cccc4[nH]3)c3ncc(-c4ccsc4)n3n2)CC1
InChIInChI=1S/C23H23ClN8S/c1-30-6-8-31(9-7-30)21-11-18(23-26-12-19(32(23)29-21)15-5-10-33-14-15)25-13-20-27-17-4-2-3-16(24)22(17)28-20/h2-5,10-12,14,25H,6-9,13H2,1H3,(H,27,28)
InChIKeyUXCIUEOMSIZHEB-UHFFFAOYSA-N
MW479.01 g/mol
LogP4.35
Rot. Bonds5

About N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine

N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine (PubChem CID 170950008) has the molecular formula C23H23ClN8S and a molecular weight of 479.01 g/mol. Its IUPAC name is N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound NameN-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine
PubChem CID170950008
Molecular FormulaC23H23ClN8S
Molecular Weight479.01 g/mol
Exact Mass478.15
IUPAC NameN-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine
SMILESCN1CCN(c2cc(NCc3nc4c(Cl)cccc4[nH]3)c3ncc(-c4ccsc4)n3n2)CC1
InChIInChI=1S/C23H23ClN8S/c1-30-6-8-31(9-7-30)21-11-18(23-26-12-19(32(23)29-21)15-5-10-33-14-15)25-13-20-27-17-4-2-3-16(24)22(17)28-20/h2-5,10-12,14,25H,6-9,13H2,1H3,(H,27,28)
InChIKeyUXCIUEOMSIZHEB-UHFFFAOYSA-N
XLogP4.35
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.01
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine (CID 170950008) is N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine.
What is the SMILES notation for N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine is CN1CCN(c2cc(NCc3nc4c(Cl)cccc4[nH]3)c3ncc(-c4ccsc4)n3n2)CC1.
What is the InChIKey of N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine?
The InChIKey is UXCIUEOMSIZHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8S/c1-30-6-8-31(9-7-30)21-11-18(23-26-12-19(32(23)29-21)15-5-10-33-14-15)25-13-20-27-17-4-2-3-16(24)22(17)28-20/h2-5,10-12,14,25H,6-9,13H2,1H3,(H,27,28).
What are the key properties of N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine?
N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine has a molecular weight of 479.01 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 170950008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).