2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile

C25H25N7O — CID 66712324

IUPAC2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile
SMILESCN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5OCC#N)cn4n3)cc2)CC1
InChIInChI=1S/C25H25N7O/c1-30-11-13-31(14-12-30)21-8-6-20(7-9-21)28-25-27-17-22-16-19(18-32(22)29-25)23-4-2-3-5-24(23)33-15-10-26/h2-9,16-18H,11-15H2,1H3,(H,28,29)
InChIKeyWSKUXHVTLKKSQK-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.79
Rot. Bonds6

About 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile

2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile (PubChem CID 66712324) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile
PubChem CID66712324
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile
SMILESCN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5OCC#N)cn4n3)cc2)CC1
InChIInChI=1S/C25H25N7O/c1-30-11-13-31(14-12-30)21-8-6-20(7-9-21)28-25-27-17-22-16-19(18-32(22)29-25)23-4-2-3-5-24(23)33-15-10-26/h2-9,16-18H,11-15H2,1H3,(H,28,29)
InChIKeyWSKUXHVTLKKSQK-UHFFFAOYSA-N
XLogP3.79
TPSA81.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.79
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-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile
CID 66712286
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-[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
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
5-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 126565878
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
7-(furan-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 67424857
4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 44536053
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 147850678

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-6-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile (CID 66712324) is 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile is CN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5OCC#N)cn4n3)cc2)CC1.
What is the InChIKey of 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile?
The InChIKey is WSKUXHVTLKKSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-30-11-13-31(14-12-30)21-8-6-20(7-9-21)28-25-27-17-22-16-19(18-32(22)29-25)23-4-2-3-5-24(23)33-15-10-26/h2-9,16-18H,11-15H2,1H3,(H,28,29).
What are the key properties of 2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile?
2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile has a molecular weight of 439.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 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-6-yl]phenoxy]acetonitrile is sourced from PubChem (CID 66712324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).