4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide

C26H27N7O3 — CID 171853353

IUPAC4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide
SMILESC=C(C)C(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2ccc(C(=O)NCC(C)C)cc2)cc1
InChIInChI=1S/C26H27N7O3/c1-14(2)13-28-25(35)17-7-5-16(6-8-17)22-20-21(26(36)31-30-23(20)27)32-33(22)19-11-9-18(10-12-19)29-24(34)15(3)4/h5-12,14H,3,13H2,1-2,4H3,(H2,27,30)(H,28,35)(H,29,34)(H,31,36)
InChIKeyDCUIJIUKQBSHRE-UHFFFAOYSA-N
MW485.55 g/mol
LogP3.26
Rot. Bonds7

About 4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide

4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide (PubChem CID 171853353) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide
PubChem CID171853353
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide
SMILESC=C(C)C(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2ccc(C(=O)NCC(C)C)cc2)cc1
InChIInChI=1S/C26H27N7O3/c1-14(2)13-28-25(35)17-7-5-16(6-8-17)22-20-21(26(36)31-30-23(20)27)32-33(22)19-11-9-18(10-12-19)29-24(34)15(3)4/h5-12,14H,3,13H2,1-2,4H3,(H2,27,30)(H,28,35)(H,29,34)(H,31,36)
InChIKeyDCUIJIUKQBSHRE-UHFFFAOYSA-N
XLogP3.26
TPSA147.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide (CID 171853353) is 4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide is C=C(C)C(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2ccc(C(=O)NCC(C)C)cc2)cc1.
What is the InChIKey of 4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide?
The InChIKey is DCUIJIUKQBSHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-14(2)13-28-25(35)17-7-5-16(6-8-17)22-20-21(26(36)31-30-23(20)27)32-33(22)19-11-9-18(10-12-19)29-24(34)15(3)4/h5-12,14H,3,13H2,1-2,4H3,(H2,27,30)(H,28,35)(H,29,34)(H,31,36).
What are the key properties of 4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide?
4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide has a molecular weight of 485.55 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-[4-(2-methylprop-2-enoylamino)phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-3-yl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 171853353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).