4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C44H49ClN12O4 — CID 160520960

IUPAC4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCCO)cc(-c4ccnn4C)nn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCCCO)cc(Cl)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C24H27N7O2.C20H22ClN5O2/c1-15-12-16(4-7-18(15)24(33)28-17-5-6-17)22-14-26-23-20(25-9-3-11-32)13-19(29-31(22)23)21-8-10-27-30(21)2;1-12-9-13(3-6-15(12)20(28)24-14-4-5-14)17-11-23-19-16(22-7-2-8-27)10-18(21)25-26(17)19/h4,7-8,10,12-14,17,25,32H,3,5-6,9,11H2,1-2H3,(H,28,33);3,6,9-11,14,22,27H,2,4-5,7-8H2,1H3,(H,24,28)
InChIKeyQUGJONATJKKPEV-UHFFFAOYSA-N
MW845.41 g/mol
LogP5.84
Rot. Bonds15

About 4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 160520960) has the molecular formula C44H49ClN12O4 and a molecular weight of 845.41 g/mol. Its IUPAC name is 4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID160520960
Molecular FormulaC44H49ClN12O4
Molecular Weight845.41 g/mol
Exact Mass844.37
IUPAC Name4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCCO)cc(-c4ccnn4C)nn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCCCO)cc(Cl)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C24H27N7O2.C20H22ClN5O2/c1-15-12-16(4-7-18(15)24(33)28-17-5-6-17)22-14-26-23-20(25-9-3-11-32)13-19(29-31(22)23)21-8-10-27-30(21)2;1-12-9-13(3-6-15(12)20(28)24-14-4-5-14)17-11-23-19-16(22-7-2-8-27)10-18(21)25-26(17)19/h4,7-8,10,12-14,17,25,32H,3,5-6,9,11H2,1-2H3,(H,28,33);3,6,9-11,14,22,27H,2,4-5,7-8H2,1H3,(H,24,28)
InChIKeyQUGJONATJKKPEV-UHFFFAOYSA-N
XLogP5.84
TPSA200.92 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500845.41
LogP ≤ 55.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide with MolForge

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Related Compounds

N-[3-chloro-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 155214282
5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-N-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168293104
N-(2-hydroxyethyl)-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzamide
CID 71525985
N-(1-hydroxypropan-2-yl)-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzamide
CID 71525987
US10457669, Example 1058
CID 129078255
4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 164520915
N-[3-(6-chloro-3-pyridinyl)-1-methylindol-6-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 172221565
US10457669, Example 800
CID 129077352
US10457669, Example 836
CID 129077363
US10457669, Example 960
CID 129077413
US10457669, Example 1002
CID 129077425
US10457669, Example 801
CID 129077881

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of 4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 160520960) is 4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for 4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCCO)cc(-c4ccnn4C)nn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCCCO)cc(Cl)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is QUGJONATJKKPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2.C20H22ClN5O2/c1-15-12-16(4-7-18(15)24(33)28-17-5-6-17)22-14-26-23-20(25-9-3-11-32)13-19(29-31(22)23)21-8-10-27-30(21)2;1-12-9-13(3-6-15(12)20(28)24-14-4-5-14)17-11-23-19-16(22-7-2-8-27)10-18(21)25-26(17)19/h4,7-8,10,12-14,17,25,32H,3,5-6,9,11H2,1-2H3,(H,28,33);3,6,9-11,14,22,27H,2,4-5,7-8H2,1H3,(H,24,28).
What are the key properties of 4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 845.41 g/mol, XLogP of 5.84, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-8-(3-hydroxypropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-(3-hydroxypropylamino)-6-(2-methylpyrazol-3-yl)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 160520960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).