(3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione

C46H48N12O6S2 — CID 123666653

IUPAC(3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN1CCN(Cc2cc(-c3cc(NC4CC4)c4ncc(/C=C5\CC(=O)NC5=O)n4n3)cs2)CC1.CS(=O)(=O)Cc1cccc(-c2cc(NC3CC3)c3ncc(/C=C4\CC(=O)NC4=O)n3n2)c1
InChIInChI=1S/C24H27N7O2S.C22H21N5O4S/c1-29-4-6-30(7-5-29)13-19-9-16(14-34-19)20-11-21(26-17-2-3-17)23-25-12-18(31(23)28-20)8-15-10-22(32)27-24(15)33;1-32(30,31)12-13-3-2-4-14(7-13)18-10-19(24-16-5-6-16)21-23-11-17(27(21)26-18)8-15-9-20(28)25-22(15)29/h8-9,11-12,14,17,26H,2-7,10,13H2,1H3,(H,27,32,33);2-4,7-8,10-11,16,24H,5-6,9,12H2,1H3,(H,25,28,29)/b2*15-8+
InChIKeyHSUUAQIJZJQCDI-OZHLZHPYSA-N
MW929.10 g/mol
LogP4.15
Rot. Bonds12

About (3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 123666653) has the molecular formula C46H48N12O6S2 and a molecular weight of 929.10 g/mol. Its IUPAC name is (3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID123666653
Molecular FormulaC46H48N12O6S2
Molecular Weight929.10 g/mol
Exact Mass928.33
IUPAC Name(3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN1CCN(Cc2cc(-c3cc(NC4CC4)c4ncc(/C=C5\CC(=O)NC5=O)n4n3)cs2)CC1.CS(=O)(=O)Cc1cccc(-c2cc(NC3CC3)c3ncc(/C=C4\CC(=O)NC4=O)n3n2)c1
InChIInChI=1S/C24H27N7O2S.C22H21N5O4S/c1-29-4-6-30(7-5-29)13-19-9-16(14-34-19)20-11-21(26-17-2-3-17)23-25-12-18(31(23)28-20)8-15-10-22(32)27-24(15)33;1-32(30,31)12-13-3-2-4-14(7-13)18-10-19(24-16-5-6-16)21-23-11-17(27(21)26-18)8-15-9-20(28)25-22(15)29/h8-9,11-12,14,17,26H,2-7,10,13H2,1H3,(H,27,32,33);2-4,7-8,10-11,16,24H,5-6,9,12H2,1H3,(H,25,28,29)/b2*15-8+
InChIKeyHSUUAQIJZJQCDI-OZHLZHPYSA-N
XLogP4.15
TPSA217.40 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.10
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

US10100058, Example 155
CID 134539809
US10100058, Example 180
CID 134539900
US10100058, Example 242
CID 134540012
US10100058, Example 303
CID 134540078
US10100058, Example 167
CID 134540194
US10100058, Example 337
CID 134540218
N-(3-(1H-imidazol-1-yl)propyl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44047899
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 159591884
(3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(1-cyclopropylethylamino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 161949533
(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196400
(3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196810
3-[[8-(Cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 76722099

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 123666653) is (3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione is CN1CCN(Cc2cc(-c3cc(NC4CC4)c4ncc(/C=C5\CC(=O)NC5=O)n4n3)cs2)CC1.CS(=O)(=O)Cc1cccc(-c2cc(NC3CC3)c3ncc(/C=C4\CC(=O)NC4=O)n3n2)c1.
What is the InChIKey of (3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is HSUUAQIJZJQCDI-OZHLZHPYSA-N. The full InChI is InChI=1S/C24H27N7O2S.C22H21N5O4S/c1-29-4-6-30(7-5-29)13-19-9-16(14-34-19)20-11-21(26-17-2-3-17)23-25-12-18(31(23)28-20)8-15-10-22(32)27-24(15)33;1-32(30,31)12-13-3-2-4-14(7-13)18-10-19(24-16-5-6-16)21-23-11-17(27(21)26-18)8-15-9-20(28)25-22(15)29/h8-9,11-12,14,17,26H,2-7,10,13H2,1H3,(H,27,32,33);2-4,7-8,10-11,16,24H,5-6,9,12H2,1H3,(H,25,28,29)/b2*15-8+.
What are the key properties of (3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 929.10 g/mol, XLogP of 4.15, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[8-(cyclopropylamino)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[8-(cyclopropylamino)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 123666653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).