(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

C24H27N7O2S — CID 58196810

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
SMILESCN1CCN(Cc2cc(-c3cc(NC4CC4)c4ncc(/C=C5\CC(=O)NC5=O)n4n3)cs2)CC1
InChIInChI=1S/C24H27N7O2S/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/h8-9,11-12,14,17,26H,2-7,10,13H2,1H3,(H,27,32,33)/b15-8+
InChIKeyIKOIOPQZGRQFGT-OVCLIPMQSA-N
MW477.59 g/mol
LogP2.21
Rot. Bonds6

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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196810) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 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.

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
PubChem CID58196810
Molecular FormulaC24H27N7O2S
Molecular Weight477.59 g/mol
Exact Mass477.19
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
SMILESCN1CCN(Cc2cc(-c3cc(NC4CC4)c4ncc(/C=C5\CC(=O)NC5=O)n4n3)cs2)CC1
InChIInChI=1S/C24H27N7O2S/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/h8-9,11-12,14,17,26H,2-7,10,13H2,1H3,(H,27,32,33)/b15-8+
InChIKeyIKOIOPQZGRQFGT-OVCLIPMQSA-N
XLogP2.21
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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?
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 (CID 58196810) 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.
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?
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 is CN1CCN(Cc2cc(-c3cc(NC4CC4)c4ncc(/C=C5\CC(=O)NC5=O)n4n3)cs2)CC1.
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?
The InChIKey is IKOIOPQZGRQFGT-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H27N7O2S/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/h8-9,11-12,14,17,26H,2-7,10,13H2,1H3,(H,27,32,33)/b15-8+.
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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 477.59 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 58196810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).