(E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide

C26H24BrN7O3 — CID 155519320

IUPAC(E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCc1c(-c2c3c(N)n[nH]c(=O)c3nn2-c2ccc(NC(=O)/C=C/CN(C)C)cc2)oc2ccc(Br)cc12
InChIInChI=1S/C26H24BrN7O3/c1-14-18-13-15(27)6-11-19(18)37-24(14)23-21-22(26(36)31-30-25(21)28)32-34(23)17-9-7-16(8-10-17)29-20(35)5-4-12-33(2)3/h4-11,13H,12H2,1-3H3,(H2,28,30)(H,29,35)(H,31,36)/b5-4+
InChIKeyRMPLDNDYWZJAKD-SNAWJCMRSA-N
MW562.43 g/mol
LogP4.23
Rot. Bonds6

About (E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 155519320) has the molecular formula C26H24BrN7O3 and a molecular weight of 562.43 g/mol. Its IUPAC name is (E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID155519320
Molecular FormulaC26H24BrN7O3
Molecular Weight562.43 g/mol
Exact Mass561.11
IUPAC Name(E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCc1c(-c2c3c(N)n[nH]c(=O)c3nn2-c2ccc(NC(=O)/C=C/CN(C)C)cc2)oc2ccc(Br)cc12
InChIInChI=1S/C26H24BrN7O3/c1-14-18-13-15(27)6-11-19(18)37-24(14)23-21-22(26(36)31-30-25(21)28)32-34(23)17-9-7-16(8-10-17)29-20(35)5-4-12-33(2)3/h4-11,13H,12H2,1-3H3,(H2,28,30)(H,29,35)(H,31,36)/b5-4+
InChIKeyRMPLDNDYWZJAKD-SNAWJCMRSA-N
XLogP4.23
TPSA135.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.43
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide (CID 155519320) is (E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide is Cc1c(-c2c3c(N)n[nH]c(=O)c3nn2-c2ccc(NC(=O)/C=C/CN(C)C)cc2)oc2ccc(Br)cc12.
What is the InChIKey of (E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is RMPLDNDYWZJAKD-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H24BrN7O3/c1-14-18-13-15(27)6-11-19(18)37-24(14)23-21-22(26(36)31-30-25(21)28)32-34(23)17-9-7-16(8-10-17)29-20(35)5-4-12-33(2)3/h4-11,13H,12H2,1-3H3,(H2,28,30)(H,29,35)(H,31,36)/b5-4+.
What are the key properties of (E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 562.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-amino-3-(5-bromo-3-methyl-1-benzofuran-2-yl)-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 155519320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).