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

C25H26N6O3 — CID 66712091

IUPAC2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5OCC(=O)O)n4n3)cc2)CC1
InChIInChI=1S/C25H26N6O3/c1-29-12-14-30(15-13-29)19-8-6-18(7-9-19)27-25-26-16-20-10-11-22(31(20)28-25)21-4-2-3-5-23(21)34-17-24(32)33/h2-11,16H,12-15,17H2,1H3,(H,27,28)(H,32,33)
InChIKeySQJSKKWFFIHYSE-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.36
Rot. Bonds7

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

2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid (PubChem CID 66712091) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid
PubChem CID66712091
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5OCC(=O)O)n4n3)cc2)CC1
InChIInChI=1S/C25H26N6O3/c1-29-12-14-30(15-13-29)19-8-6-18(7-9-19)27-25-26-16-20-10-11-22(31(20)28-25)21-4-2-3-5-23(21)34-17-24(32)33/h2-11,16H,12-15,17H2,1H3,(H,27,28)(H,32,33)
InChIKeySQJSKKWFFIHYSE-UHFFFAOYSA-N
XLogP3.36
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid
CID 66712335
ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
CID 46851549
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
2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile
CID 66712286
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
7-[4-(methoxymethyl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712504
tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
CID 66712403
2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 66711909
7-(2-methoxyphenyl)-N-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57402936

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid (CID 66712091) is 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid is CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5OCC(=O)O)n4n3)cc2)CC1.
What is the InChIKey of 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid?
The InChIKey is SQJSKKWFFIHYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-29-12-14-30(15-13-29)19-8-6-18(7-9-19)27-25-26-16-20-10-11-22(31(20)28-25)21-4-2-3-5-23(21)34-17-24(32)33/h2-11,16H,12-15,17H2,1H3,(H,27,28)(H,32,33).
What are the key properties of 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid?
2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid has a molecular weight of 458.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid is sourced from PubChem (CID 66712091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).