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

C26H28N6O2 — CID 46851549

IUPACethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12
InChIInChI=1S/C26H28N6O2/c1-3-34-25(33)23-7-5-4-6-22(23)24-13-12-21-18-27-26(29-32(21)24)28-19-8-10-20(11-9-19)31-16-14-30(2)15-17-31/h4-13,18H,3,14-17H2,1-2H3,(H,28,29)
InChIKeyKYTHANUAMZHBRE-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.07
Rot. Bonds6

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

ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate (PubChem CID 46851549) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
PubChem CID46851549
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Nameethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12
InChIInChI=1S/C26H28N6O2/c1-3-34-25(33)23-7-5-4-6-22(23)24-13-12-21-18-27-26(29-32(21)24)28-19-8-10-20(11-9-19)31-16-14-30(2)15-17-31/h4-13,18H,3,14-17H2,1-2H3,(H,28,29)
InChIKeyKYTHANUAMZHBRE-UHFFFAOYSA-N
XLogP4.07
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
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
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-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712528
ethyl 4-(2-methylbenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224293
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
tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
CID 66712403
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
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-piperazin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712093
ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate?
The IUPAC name of ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate (CID 46851549) is ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate.
What is the SMILES notation for ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate?
The canonical SMILES for ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate is CCOC(=O)c1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12.
What is the InChIKey of ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate?
The InChIKey is KYTHANUAMZHBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-3-34-25(33)23-7-5-4-6-22(23)24-13-12-21-18-27-26(29-32(21)24)28-19-8-10-20(11-9-19)31-16-14-30(2)15-17-31/h4-13,18H,3,14-17H2,1-2H3,(H,28,29).
What are the key properties of ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate?
ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate has a molecular weight of 456.55 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate is sourced from PubChem (CID 46851549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).