4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C46H49N17O6 — CID 157227815

IUPAC4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cnn(C)c2C(=O)Nc2ccccc2)nn2c(C(=O)NC3CC3)cnc12.COc1ccc(CN(C)c2cc(Nc3cnn(C)c3C(=O)O)nn3c(C(=O)NC4CC4)cnc23)cc1
InChIInChI=1S/C24H26N8O4.C22H23N9O2/c1-30(13-14-4-8-16(36-3)9-5-14)18-10-20(28-17-11-26-31(2)21(17)24(34)35)29-32-19(12-25-22(18)32)23(33)27-15-6-7-15;1-23-15-10-18(29-31-17(12-24-20(15)31)21(32)26-14-8-9-14)28-16-11-25-30(2)19(16)22(33)27-13-6-4-3-5-7-13/h4-5,8-12,15H,6-7,13H2,1-3H3,(H,27,33)(H,28,29)(H,34,35);3-7,10-12,14,23H,8-9H2,1-2H3,(H,26,32)(H,27,33)(H,28,29)
InChIKeyATTAICJQSKUKLP-UHFFFAOYSA-N
MW936.01 g/mol
LogP4.83
Rot. Bonds16

About 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]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-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 157227815) has the molecular formula C46H49N17O6 and a molecular weight of 936.01 g/mol. Its IUPAC name is 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID157227815
Molecular FormulaC46H49N17O6
Molecular Weight936.01 g/mol
Exact Mass935.41
IUPAC Name4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cnn(C)c2C(=O)Nc2ccccc2)nn2c(C(=O)NC3CC3)cnc12.COc1ccc(CN(C)c2cc(Nc3cnn(C)c3C(=O)O)nn3c(C(=O)NC4CC4)cnc23)cc1
InChIInChI=1S/C24H26N8O4.C22H23N9O2/c1-30(13-14-4-8-16(36-3)9-5-14)18-10-20(28-17-11-26-31(2)21(17)24(34)35)29-32-19(12-25-22(18)32)23(33)27-15-6-7-15;1-23-15-10-18(29-31-17(12-24-20(15)31)21(32)26-14-8-9-14)28-16-11-25-30(2)19(16)22(33)27-13-6-4-3-5-7-13/h4-5,8-12,15H,6-7,13H2,1-3H3,(H,27,33)(H,28,29)(H,34,35);3-7,10-12,14,23H,8-9H2,1-2H3,(H,26,32)(H,27,33)(H,28,29)
InChIKeyATTAICJQSKUKLP-UHFFFAOYSA-N
XLogP4.83
TPSA269.18 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.01
LogP ≤ 54.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

5-(2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67774030
ethyl 5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26142102
methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162881
6-((trans)-4-aminocyclohexylamino)-8-(cyclopropyl(4-methoxybenzyl)amino)-N-(3-fluoropyridin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 59624423
Tert-butyl (trans)-4-(8-(cyclopropyl(4-methoxybenzyl)amino)-3-(3-fluoropyridin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-ylamino)cyclohexylcarbamate
CID 59624591
6-((trans)-4-aminocyclohexylamino)-8-(cyclopropyl(4-methoxybenzyl)amino)-N-(2-fluoropyridin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 59624636
[4-[[8-[Cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid
CID 68757849
2-[(4-aminocyclohexyl)amino]-8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 68761540
7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90698584
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
6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 122630880

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 157227815) is 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(Nc2cnn(C)c2C(=O)Nc2ccccc2)nn2c(C(=O)NC3CC3)cnc12.COc1ccc(CN(C)c2cc(Nc3cnn(C)c3C(=O)O)nn3c(C(=O)NC4CC4)cnc23)cc1.
What is the InChIKey of 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is ATTAICJQSKUKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O4.C22H23N9O2/c1-30(13-14-4-8-16(36-3)9-5-14)18-10-20(28-17-11-26-31(2)21(17)24(34)35)29-32-19(12-25-22(18)32)23(33)27-15-6-7-15;1-23-15-10-18(29-31-17(12-24-20(15)31)21(32)26-14-8-9-14)28-16-11-25-30(2)19(16)22(33)27-13-6-4-3-5-7-13/h4-5,8-12,15H,6-7,13H2,1-3H3,(H,27,33)(H,28,29)(H,34,35);3-7,10-12,14,23H,8-9H2,1-2H3,(H,26,32)(H,27,33)(H,28,29).
What are the key properties of 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]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-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 936.01 g/mol, XLogP of 4.83, 16 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 157227815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).