6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate

C49H55ClN16O8 — CID 158561901

IUPAC6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1N.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)NC4CC4)cnc23)cc1.COc1ccc(CN(C)c2cc(Nc3cn(C)nc3C(=O)O)nn3c(C(=O)NC4CC4)cnc23)cc1
InChIInChI=1S/C24H26N8O4.C19H20ClN5O2.C6H9N3O2/c1-30(12-14-4-8-16(36-3)9-5-14)18-10-20(27-17-13-31(2)29-21(17)24(34)35)28-32-19(11-25-22(18)32)23(33)26-15-6-7-15;1-24(11-12-3-7-14(27-2)8-4-12)15-9-17(20)23-25-16(10-21-18(15)25)19(26)22-13-5-6-13;1-9-3-4(7)5(8-9)6(10)11-2/h4-5,8-11,13,15H,6-7,12H2,1-3H3,(H,26,33)(H,27,28)(H,34,35);3-4,7-10,13H,5-6,11H2,1-2H3,(H,22,26);3H,7H2,1-2H3
InChIKeyHQZJCTMLFSJQSF-UHFFFAOYSA-N
MW1031.54 g/mol
LogP5.15
Rot. Bonds16

About 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate

6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate (PubChem CID 158561901) has the molecular formula C49H55ClN16O8 and a molecular weight of 1031.54 g/mol. Its IUPAC name is 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate
PubChem CID158561901
Molecular FormulaC49H55ClN16O8
Molecular Weight1031.54 g/mol
Exact Mass1030.41
IUPAC Name6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1N.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)NC4CC4)cnc23)cc1.COc1ccc(CN(C)c2cc(Nc3cn(C)nc3C(=O)O)nn3c(C(=O)NC4CC4)cnc23)cc1
InChIInChI=1S/C24H26N8O4.C19H20ClN5O2.C6H9N3O2/c1-30(12-14-4-8-16(36-3)9-5-14)18-10-20(27-17-13-31(2)29-21(17)24(34)35)28-32-19(11-25-22(18)32)23(33)26-15-6-7-15;1-24(11-12-3-7-14(27-2)8-4-12)15-9-17(20)23-25-16(10-21-18(15)25)19(26)22-13-5-6-13;1-9-3-4(7)5(8-9)6(10)11-2/h4-5,8-11,13,15H,6-7,12H2,1-3H3,(H,26,33)(H,27,28)(H,34,35);3-4,7-10,13H,5-6,11H2,1-2H3,(H,22,26);3H,7H2,1-2H3
InChIKeyHQZJCTMLFSJQSF-UHFFFAOYSA-N
XLogP5.15
TPSA280.81 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.54
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522371
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522886
6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid
CID 118139938
ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate
CID 118155389
1-[2-[4-[2-[3-[5-Chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]ethyl]-2-methylpiperidine-4-carboxylic acid
CID 118522702
1-[2-[3-[5-Chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]piperidine-4-carboxylic acid
CID 118526115
1-[2-[4-[2-[3-[5-Chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid
CID 118526124
1-[2-[3-[5-Chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid
CID 118526128
1-[2-[3-[5-Chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-(1-methylpiperidin-4-yl)propanoyl]piperidine-4-carboxylic acid
CID 118526129
1-[2-[3-[5-Chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-morpholin-4-ylbutanoyl]-4-methylpiperidine-4-carboxylic acid
CID 118526166
3-amino-5-(trifluoromethyl)benzonitrile;6-[3-cyano-5-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-cyano-5-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6,8-dichloroimidazo[1,2-b]pyridazine-3-carboxylate;N-[(4-methoxyphenyl)methyl]cyclopropanamine
CID 157728120
6-chloro-N-(2,2-difluoro-3-hydroxypropyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3S)-oxolan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-oxolan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 158240427

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate?
The IUPAC name of 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate (CID 158561901) is 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate?
The canonical SMILES for 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1N.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)NC4CC4)cnc23)cc1.COc1ccc(CN(C)c2cc(Nc3cn(C)nc3C(=O)O)nn3c(C(=O)NC4CC4)cnc23)cc1.
What is the InChIKey of 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate?
The InChIKey is HQZJCTMLFSJQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O4.C19H20ClN5O2.C6H9N3O2/c1-30(12-14-4-8-16(36-3)9-5-14)18-10-20(27-17-13-31(2)29-21(17)24(34)35)28-32-19(11-25-22(18)32)23(33)26-15-6-7-15;1-24(11-12-3-7-14(27-2)8-4-12)15-9-17(20)23-25-16(10-21-18(15)25)19(26)22-13-5-6-13;1-9-3-4(7)5(8-9)6(10)11-2/h4-5,8-11,13,15H,6-7,12H2,1-3H3,(H,26,33)(H,27,28)(H,34,35);3-4,7-10,13H,5-6,11H2,1-2H3,(H,22,26);3H,7H2,1-2H3.
What are the key properties of 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate?
6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate has a molecular weight of 1031.54 g/mol, XLogP of 5.15, 16 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-3-carboxylic acid;methyl 4-amino-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 158561901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).