2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one

C47H53N11O2 — CID 145424681

IUPAC2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one
SMILESCc1cccnc1/C=C(\Cc1ccc2nc(C3CC(=O)CC(c4ncccc4C)N3)c(N3CCN(C)CC3)n2c1)C(=O)/C=C/c1nc2ccccn2c1N1CCN(C)CC1
InChIInChI=1S/C47H53N11O2/c1-32-9-7-16-48-38(32)28-35(41(60)14-13-37-46(55-23-19-53(3)20-24-55)57-18-6-5-11-42(57)51-37)27-34-12-15-43-52-45(47(58(43)31-34)56-25-21-54(4)22-26-56)40-30-36(59)29-39(50-40)44-33(2)10-8-17-49-44/h5-18,28,31,39-40,50H,19-27,29-30H2,1-4H3/b14-13+,35-28+
InChIKeySVWPXDLRGZUIMB-PPERRSGFSA-N
MW804.02 g/mol
LogP5.54
Rot. Bonds10

About 2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one

2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one (PubChem CID 145424681) has the molecular formula C47H53N11O2 and a molecular weight of 804.02 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one.

Molecular Properties

Compound Name2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one
PubChem CID145424681
Molecular FormulaC47H53N11O2
Molecular Weight804.02 g/mol
Exact Mass803.44
IUPAC Name2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one
SMILESCc1cccnc1/C=C(\Cc1ccc2nc(C3CC(=O)CC(c4ncccc4C)N3)c(N3CCN(C)CC3)n2c1)C(=O)/C=C/c1nc2ccccn2c1N1CCN(C)CC1
InChIInChI=1S/C47H53N11O2/c1-32-9-7-16-48-38(32)28-35(41(60)14-13-37-46(55-23-19-53(3)20-24-55)57-18-6-5-11-42(57)51-37)27-34-12-15-43-52-45(47(58(43)31-34)56-25-21-54(4)22-26-56)40-30-36(59)29-39(50-40)44-33(2)10-8-17-49-44/h5-18,28,31,39-40,50H,19-27,29-30H2,1-4H3/b14-13+,35-28+
InChIKeySVWPXDLRGZUIMB-PPERRSGFSA-N
XLogP5.54
TPSA119.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.02
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one?
The IUPAC name of 2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one (CID 145424681) is 2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one.
What is the SMILES notation for 2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one?
The canonical SMILES for 2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one is Cc1cccnc1/C=C(\Cc1ccc2nc(C3CC(=O)CC(c4ncccc4C)N3)c(N3CCN(C)CC3)n2c1)C(=O)/C=C/c1nc2ccccn2c1N1CCN(C)CC1.
What is the InChIKey of 2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one?
The InChIKey is SVWPXDLRGZUIMB-PPERRSGFSA-N. The full InChI is InChI=1S/C47H53N11O2/c1-32-9-7-16-48-38(32)28-35(41(60)14-13-37-46(55-23-19-53(3)20-24-55)57-18-6-5-11-42(57)51-37)27-34-12-15-43-52-45(47(58(43)31-34)56-25-21-54(4)22-26-56)40-30-36(59)29-39(50-40)44-33(2)10-8-17-49-44/h5-18,28,31,39-40,50H,19-27,29-30H2,1-4H3/b14-13+,35-28+.
What are the key properties of 2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one?
2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one has a molecular weight of 804.02 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazin-1-yl)-6-[(E,2E)-5-[3-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-[(3-methyl-2-pyridinyl)methylidene]-3-oxopent-4-enyl]imidazo[1,2-a]pyridin-2-yl]-6-(3-methyl-2-pyridinyl)piperidin-4-one is sourced from PubChem (CID 145424681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).