4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C22H21N7O2 — CID 44518503

IUPAC4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCc1ccc(NC(=O)NCc2cccc(NC(=O)c3ccn4ncnc(N)c34)c2)cc1
InChIInChI=1S/C22H21N7O2/c1-14-5-7-16(8-6-14)28-22(31)24-12-15-3-2-4-17(11-15)27-21(30)18-9-10-29-19(18)20(23)25-13-26-29/h2-11,13H,12H2,1H3,(H,27,30)(H2,23,25,26)(H2,24,28,31)
InChIKeyOBNJJMRMHFJKPW-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.19
Rot. Bonds5

About 4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 44518503) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID44518503
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCc1ccc(NC(=O)NCc2cccc(NC(=O)c3ccn4ncnc(N)c34)c2)cc1
InChIInChI=1S/C22H21N7O2/c1-14-5-7-16(8-6-14)28-22(31)24-12-15-3-2-4-17(11-15)27-21(30)18-9-10-29-19(18)20(23)25-13-26-29/h2-11,13H,12H2,1H3,(H,27,30)(H2,23,25,26)(H2,24,28,31)
InChIKeyOBNJJMRMHFJKPW-UHFFFAOYSA-N
XLogP3.19
TPSA126.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide 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-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 44518503) is 4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is Cc1ccc(NC(=O)NCc2cccc(NC(=O)c3ccn4ncnc(N)c34)c2)cc1.
What is the InChIKey of 4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is OBNJJMRMHFJKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-14-5-7-16(8-6-14)28-22(31)24-12-15-3-2-4-17(11-15)27-21(30)18-9-10-29-19(18)20(23)25-13-26-29/h2-11,13H,12H2,1H3,(H,27,30)(H2,23,25,26)(H2,24,28,31).
What are the key properties of 4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 415.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 44518503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).