N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide

C21H20N6O3 — CID 159097633

IUPACN-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC4COC4)nn23)c1
InChIInChI=1S/C21H20N6O3/c1-22-20(28)14-5-3-4-13(6-14)18-9-23-19-7-17(15-8-24-26(2)10-15)21(25-27(18)19)30-16-11-29-12-16/h3-10,16H,11-12H2,1-2H3,(H,22,28)
InChIKeyKCWGQPNZUSKGQY-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.93
Rot. Bonds5

About N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide

N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 159097633) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID159097633
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC4COC4)nn23)c1
InChIInChI=1S/C21H20N6O3/c1-22-20(28)14-5-3-4-13(6-14)18-9-23-19-7-17(15-8-24-26(2)10-15)21(25-27(18)19)30-16-11-29-12-16/h3-10,16H,11-12H2,1-2H3,(H,22,28)
InChIKeyKCWGQPNZUSKGQY-UHFFFAOYSA-N
XLogP1.93
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

15-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 142411827
3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-N,N-diethyl-benzamide
CID 44403132
4-fluoro-N,3-dimethyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide
CID 158373510
3,4-difluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide
CID 159928129
3-(difluoromethyl)-4-fluoro-N-methyl-5-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide
CID 161384589
N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-[(3S)-oxolan-3-yl]oxyimidazo[1,2-b]pyridazin-3-yl]benzamide
CID 162265809
US10399985, Example 39
CID 118288256
3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-benzamide
CID 11336181
1-[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-ethanone
CID 11359069
[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-morpholin-4-yl-methanone
CID 11361290
3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-N-isopropyl-benzamide
CID 44403126
3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-N,N-dimethyl-benzamide
CID 44403131

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 159097633) is N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide is CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC4COC4)nn23)c1.
What is the InChIKey of N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is KCWGQPNZUSKGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-22-20(28)14-5-3-4-13(6-14)18-9-23-19-7-17(15-8-24-26(2)10-15)21(25-27(18)19)30-16-11-29-12-16/h3-10,16H,11-12H2,1-2H3,(H,22,28).
What are the key properties of N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide?
N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 404.43 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[7-(1-methylpyrazol-4-yl)-6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 159097633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).