4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide

C48H53ClN10O2S — CID 158836573

IUPAC4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCc1cc(-c2cnc3c(NCC(C)C)cc(Cl)nn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCC(C)C)cc(Sc4ccccc4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H29N5OS.C21H24ClN5O/c1-17(2)15-28-23-14-25(34-21-7-5-4-6-8-21)31-32-24(16-29-26(23)32)19-9-12-22(18(3)13-19)27(33)30-20-10-11-20;1-12(2)10-23-17-9-19(22)26-27-18(11-24-20(17)27)14-4-7-16(13(3)8-14)21(28)25-15-5-6-15/h4-9,12-14,16-17,20,28H,10-11,15H2,1-3H3,(H,30,33);4,7-9,11-12,15,23H,5-6,10H2,1-3H3,(H,25,28)
InChIKeyIXSFRHVMCAKEJP-UHFFFAOYSA-N
MW869.54 g/mol
LogP10.13
Rot. Bonds14

About 4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide

4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 158836573) has the molecular formula C48H53ClN10O2S and a molecular weight of 869.54 g/mol. Its IUPAC name is 4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound Name4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID158836573
Molecular FormulaC48H53ClN10O2S
Molecular Weight869.54 g/mol
Exact Mass868.38
IUPAC Name4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCc1cc(-c2cnc3c(NCC(C)C)cc(Cl)nn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCC(C)C)cc(Sc4ccccc4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H29N5OS.C21H24ClN5O/c1-17(2)15-28-23-14-25(34-21-7-5-4-6-8-21)31-32-24(16-29-26(23)32)19-9-12-22(18(3)13-19)27(33)30-20-10-11-20;1-12(2)10-23-17-9-19(22)26-27-18(11-24-20(17)27)14-4-7-16(13(3)8-14)21(28)25-15-5-6-15/h4-9,12-14,16-17,20,28H,10-11,15H2,1-3H3,(H,30,33);4,7-9,11-12,15,23H,5-6,10H2,1-3H3,(H,25,28)
InChIKeyIXSFRHVMCAKEJP-UHFFFAOYSA-N
XLogP10.13
TPSA142.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.54
LogP ≤ 510.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Related Compounds

4-[6-chloro-8-[(3,3,3-trifluoro-2-hydroxypropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 87110347
4-[6-chloro-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 158953867
N-cyclopropyl-4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66691442
N-cyclopropyl-4-[6-(3-fluoro-4-methylphenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66691286
N-cyclopropyl-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 56928909
4-[6-chloro-8-[(4-methylmorpholin-2-yl)methylamino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 118643528
N-cyclopropyl-4-[6-(2,5-difluorophenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 56928911
N-cyclopropyl-4-[6-(2-methoxy-3-propan-2-ylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 118944796
4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 160556173
N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-phenylsulfanylimidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide
CID 67974322
2-[[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-b]pyridazin-8-yl]amino]ethanesulfonic acid
CID 87112998
4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 66691423

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of 4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide (CID 158836573) is 4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for 4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for 4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide is Cc1cc(-c2cnc3c(NCC(C)C)cc(Cl)nn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCC(C)C)cc(Sc4ccccc4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is IXSFRHVMCAKEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS.C21H24ClN5O/c1-17(2)15-28-23-14-25(34-21-7-5-4-6-8-21)31-32-24(16-29-26(23)32)19-9-12-22(18(3)13-19)27(33)30-20-10-11-20;1-12(2)10-23-17-9-19(22)26-27-18(11-24-20(17)27)14-4-7-16(13(3)8-14)21(28)25-15-5-6-15/h4-9,12-14,16-17,20,28H,10-11,15H2,1-3H3,(H,30,33);4,7-9,11-12,15,23H,5-6,10H2,1-3H3,(H,25,28).
What are the key properties of 4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide?
4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 869.54 g/mol, XLogP of 10.13, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-8-(2-methylpropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[8-(2-methylpropylamino)-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 158836573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).