2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid

C24H24N6O2 — CID 66712335

IUPAC2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5C(=O)O)n4n3)cc2)CC1
InChIInChI=1S/C24H24N6O2/c1-28-12-14-29(15-13-28)18-8-6-17(7-9-18)26-24-25-16-19-10-11-22(30(19)27-24)20-4-2-3-5-21(20)23(31)32/h2-11,16H,12-15H2,1H3,(H,26,27)(H,31,32)
InChIKeyQORKWERBLUZQLN-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.59
Rot. Bonds5

About 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid

2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid (PubChem CID 66712335) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid
PubChem CID66712335
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5C(=O)O)n4n3)cc2)CC1
InChIInChI=1S/C24H24N6O2/c1-28-12-14-29(15-13-28)18-8-6-17(7-9-18)26-24-25-16-19-10-11-22(30(19)27-24)20-4-2-3-5-21(20)23(31)32/h2-11,16H,12-15H2,1H3,(H,26,27)(H,31,32)
InChIKeyQORKWERBLUZQLN-UHFFFAOYSA-N
XLogP3.59
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
CID 46851549
2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid
CID 66712091
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 46220497
2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide
CID 66710853
N-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 54578550
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712528
7-(furan-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 67424857
tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
CID 66712403
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-piperazin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712093
7-[4-(methoxymethyl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712504
2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide
CID 66711902
2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile
CID 66712286

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid?
The IUPAC name of 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid (CID 66712335) is 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid.
What is the SMILES notation for 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid?
The canonical SMILES for 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid is CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5C(=O)O)n4n3)cc2)CC1.
What is the InChIKey of 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid?
The InChIKey is QORKWERBLUZQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-28-12-14-29(15-13-28)18-8-6-17(7-9-18)26-24-25-16-19-10-11-22(30(19)27-24)20-4-2-3-5-21(20)23(31)32/h2-11,16H,12-15H2,1H3,(H,26,27)(H,31,32).
What are the key properties of 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid?
2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid has a molecular weight of 428.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid is sourced from PubChem (CID 66712335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).