(2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone

C22H24N8O — CID 53326193

IUPAC(2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4C)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H24N8O/c1-15-6-3-4-7-17(15)21(31)28-10-12-29(13-11-28)22-24-20(18-8-5-9-30(18)27-22)23-19-14-16(2)25-26-19/h3-9,14H,10-13H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyPUCOEOFFWWBOGJ-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.78
Rot. Bonds4

About (2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone

(2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone (PubChem CID 53326193) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is (2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
PubChem CID53326193
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name(2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4C)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H24N8O/c1-15-6-3-4-7-17(15)21(31)28-10-12-29(13-11-28)22-24-20(18-8-5-9-30(18)27-22)23-19-14-16(2)25-26-19/h3-9,14H,10-13H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyPUCOEOFFWWBOGJ-UHFFFAOYSA-N
XLogP2.78
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone 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-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone (CID 53326193) is (2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone is Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4C)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of (2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
The InChIKey is PUCOEOFFWWBOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c1-15-6-3-4-7-17(15)21(31)28-10-12-29(13-11-28)22-24-20(18-8-5-9-30(18)27-22)23-19-14-16(2)25-26-19/h3-9,14H,10-13H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of (2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
(2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone has a molecular weight of 416.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 53326193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).