4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide

C25H21N7O — CID 158147287

IUPAC4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide
SMILESC=CC(=C)Nc1ccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIInChI=1S/C25H21N7O/c1-3-16(2)30-18-8-6-17(7-9-18)25(33)27-14-19-13-21-20(10-12-26-24(21)31-19)22-15-29-32-23(22)5-4-11-28-32/h3-13,15,30H,1-2,14H2,(H,26,31)(H,27,33)
InChIKeyJDXZVDAFOABMSF-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.31
Rot. Bonds7

About 4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide

4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide (PubChem CID 158147287) has the molecular formula C25H21N7O and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide
PubChem CID158147287
Molecular FormulaC25H21N7O
Molecular Weight435.49 g/mol
Exact Mass435.18
IUPAC Name4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide
SMILESC=CC(=C)Nc1ccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1
InChIInChI=1S/C25H21N7O/c1-3-16(2)30-18-8-6-17(7-9-18)25(33)27-14-19-13-21-20(10-12-26-24(21)31-19)22-15-29-32-23(22)5-4-11-28-32/h3-13,15,30H,1-2,14H2,(H,26,31)(H,27,33)
InChIKeyJDXZVDAFOABMSF-UHFFFAOYSA-N
XLogP4.31
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]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-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide?
The IUPAC name of 4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide (CID 158147287) is 4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide?
The canonical SMILES for 4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide is C=CC(=C)Nc1ccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)cc1.
What is the InChIKey of 4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide?
The InChIKey is JDXZVDAFOABMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O/c1-3-16(2)30-18-8-6-17(7-9-18)25(33)27-14-19-13-21-20(10-12-26-24(21)31-19)22-15-29-32-23(22)5-4-11-28-32/h3-13,15,30H,1-2,14H2,(H,26,31)(H,27,33).
What are the key properties of 4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide?
4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide has a molecular weight of 435.49 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(buta-1,3-dien-2-ylamino)-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide is sourced from PubChem (CID 158147287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).