tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate

C28H32N6O2 — CID 66712403

IUPACtert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(C(=O)OC(C)(C)C)c5)n4n3)cc2)CC1
InChIInChI=1S/C28H32N6O2/c1-28(2,3)36-26(35)21-7-5-6-20(18-21)25-13-12-24-19-29-27(31-34(24)25)30-22-8-10-23(11-9-22)33-16-14-32(4)15-17-33/h5-13,18-19H,14-17H2,1-4H3,(H,30,31)
InChIKeySRLNDOFARLGYFQ-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate

tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate (PubChem CID 66712403) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
PubChem CID66712403
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Nametert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(C(=O)OC(C)(C)C)c5)n4n3)cc2)CC1
InChIInChI=1S/C28H32N6O2/c1-28(2,3)36-26(35)21-7-5-6-20(18-21)25-13-12-24-19-29-27(31-34(24)25)30-22-8-10-23(11-9-22)33-16-14-32(4)15-17-33/h5-13,18-19H,14-17H2,1-4H3,(H,30,31)
InChIKeySRLNDOFARLGYFQ-UHFFFAOYSA-N
XLogP4.85
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.85
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

N-[4-(4-methylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 46220497
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-piperazin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712093
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
7-[4-(methoxymethyl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712504
2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid
CID 66712091
7-(furan-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 67424857
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
7-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710786
(2R)-1-[4-[4-[[7-(3-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66710933
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711644
N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate?
The IUPAC name of tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate (CID 66712403) is tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate.
What is the SMILES notation for tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate?
The canonical SMILES for tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate is CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(C(=O)OC(C)(C)C)c5)n4n3)cc2)CC1.
What is the InChIKey of tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate?
The InChIKey is SRLNDOFARLGYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-28(2,3)36-26(35)21-7-5-6-20(18-21)25-13-12-24-19-29-27(31-34(24)25)30-22-8-10-23(11-9-22)33-16-14-32(4)15-17-33/h5-13,18-19H,14-17H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate?
tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate has a molecular weight of 484.60 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate is sourced from PubChem (CID 66712403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).