3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide

C25H30FN7OS — CID 144760401

IUPAC3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide
SMILESCCCC(CCN)c1ccc2nc(CCC(N)=O)c(N(C)c3nc(-c4ccc(F)cc4)cs3)n2n1
InChIInChI=1S/C25H30FN7OS/c1-3-4-16(13-14-27)19-10-12-23-29-20(9-11-22(28)34)24(33(23)31-19)32(2)25-30-21(15-35-25)17-5-7-18(26)8-6-17/h5-8,10,12,15-16H,3-4,9,11,13-14,27H2,1-2H3,(H2,28,34)
InChIKeyYOJUGGRWCIFUJD-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.41
Rot. Bonds11

About 3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide

3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide (PubChem CID 144760401) has the molecular formula C25H30FN7OS and a molecular weight of 495.63 g/mol. Its IUPAC name is 3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide.

Molecular Properties

Compound Name3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide
PubChem CID144760401
Molecular FormulaC25H30FN7OS
Molecular Weight495.63 g/mol
Exact Mass495.22
IUPAC Name3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide
SMILESCCCC(CCN)c1ccc2nc(CCC(N)=O)c(N(C)c3nc(-c4ccc(F)cc4)cs3)n2n1
InChIInChI=1S/C25H30FN7OS/c1-3-4-16(13-14-27)19-10-12-23-29-20(9-11-22(28)34)24(33(23)31-19)32(2)25-30-21(15-35-25)17-5-7-18(26)8-6-17/h5-8,10,12,15-16H,3-4,9,11,13-14,27H2,1-2H3,(H2,28,34)
InChIKeyYOJUGGRWCIFUJD-UHFFFAOYSA-N
XLogP4.41
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide
CID 126690085
N-(2-ethyl-6-pentan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
CID 123821766
2-[[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]amino]propanoic acid
CID 126662647
N-[2-ethyl-6-[(1S)-5-methylsulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
CID 126690071
[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol
CID 126690058
N-(2-ethyl-6-iodoimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
CID 90446713
[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] formate;[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl] methanesulfonate
CID 158372624
[(2S)-1-[3-(dimethylamino)propylsulfanyl]-4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-2-yl]methanol
CID 126690078
N-[6-(4-aminopiperidin-1-yl)-2-ethylimidazo[1,2-b]pyridazin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;N-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-4-yl]imidazole-1-carboxamide
CID 161092840
2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]ethanone
CID 90446856
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 857450
2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetamide;2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetic acid
CID 157327035

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide?
The IUPAC name of 3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide (CID 144760401) is 3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide.
What is the SMILES notation for 3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide?
The canonical SMILES for 3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide is CCCC(CCN)c1ccc2nc(CCC(N)=O)c(N(C)c3nc(-c4ccc(F)cc4)cs3)n2n1.
What is the InChIKey of 3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide?
The InChIKey is YOJUGGRWCIFUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7OS/c1-3-4-16(13-14-27)19-10-12-23-29-20(9-11-22(28)34)24(33(23)31-19)32(2)25-30-21(15-35-25)17-5-7-18(26)8-6-17/h5-8,10,12,15-16H,3-4,9,11,13-14,27H2,1-2H3,(H2,28,34).
What are the key properties of 3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide?
3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide has a molecular weight of 495.63 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-aminohexan-3-yl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-2-yl]propanamide is sourced from PubChem (CID 144760401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).