2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde

C31H37N9O2 — CID 144654485

IUPAC2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde
SMILESCNc1cn2nc(-c3c(-c4ccc(C)cc4)nn(C)c3N3CCN(CCO)CC3)ccc2n1.Cc1cc(C=O)ccn1
InChIInChI=1S/C24H30N8O.C7H7NO/c1-17-4-6-18(7-5-17)23-22(19-8-9-21-26-20(25-2)16-32(21)27-19)24(29(3)28-23)31-12-10-30(11-13-31)14-15-33;1-6-4-7(5-9)2-3-8-6/h4-9,16,25,33H,10-15H2,1-3H3;2-5H,1H3
InChIKeyDLXXYELWTFIZGZ-UHFFFAOYSA-N
MW567.70 g/mol
LogP3.46
Rot. Bonds7

About 2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde

2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde (PubChem CID 144654485) has the molecular formula C31H37N9O2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde
PubChem CID144654485
Molecular FormulaC31H37N9O2
Molecular Weight567.70 g/mol
Exact Mass567.31
IUPAC Name2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde
SMILESCNc1cn2nc(-c3c(-c4ccc(C)cc4)nn(C)c3N3CCN(CCO)CC3)ccc2n1.Cc1cc(C=O)ccn1
InChIInChI=1S/C24H30N8O.C7H7NO/c1-17-4-6-18(7-5-17)23-22(19-8-9-21-26-20(25-2)16-32(21)27-19)24(29(3)28-23)31-12-10-30(11-13-31)14-15-33;1-6-4-7(5-9)2-3-8-6/h4-9,16,25,33H,10-15H2,1-3H3;2-5H,1H3
InChIKeyDLXXYELWTFIZGZ-UHFFFAOYSA-N
XLogP3.46
TPSA116.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde 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 2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde?
The IUPAC name of 2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde (CID 144654485) is 2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde.
What is the SMILES notation for 2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde?
The canonical SMILES for 2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde is CNc1cn2nc(-c3c(-c4ccc(C)cc4)nn(C)c3N3CCN(CCO)CC3)ccc2n1.Cc1cc(C=O)ccn1.
What is the InChIKey of 2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde?
The InChIKey is DLXXYELWTFIZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O.C7H7NO/c1-17-4-6-18(7-5-17)23-22(19-8-9-21-26-20(25-2)16-32(21)27-19)24(29(3)28-23)31-12-10-30(11-13-31)14-15-33;1-6-4-7(5-9)2-3-8-6/h4-9,16,25,33H,10-15H2,1-3H3;2-5H,1H3.
What are the key properties of 2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde?
2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde has a molecular weight of 567.70 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-methyl-4-[2-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methylphenyl)pyrazol-5-yl]piperazin-1-yl]ethanol;2-methylpyridine-4-carbaldehyde is sourced from PubChem (CID 144654485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).