7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C24H26N6O — CID 54577892

IUPAC7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12
InChIInChI=1S/C24H26N6O/c1-28-13-15-29(16-14-28)19-9-7-18(8-10-19)26-24-25-17-20-11-12-22(30(20)27-24)21-5-3-4-6-23(21)31-2/h3-12,17H,13-16H2,1-2H3,(H,26,27)
InChIKeyLLSXHTXXTKDPRH-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.90
Rot. Bonds5

About 7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 54577892) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID54577892
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12
InChIInChI=1S/C24H26N6O/c1-28-13-15-29(16-14-28)19-9-7-18(8-10-19)26-24-25-17-20-11-12-22(30(20)27-24)21-5-3-4-6-23(21)31-2/h3-12,17H,13-16H2,1-2H3,(H,26,27)
InChIKeyLLSXHTXXTKDPRH-UHFFFAOYSA-N
XLogP3.90
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 54577892) is 7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12.
What is the InChIKey of 7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is LLSXHTXXTKDPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-28-13-15-29(16-14-28)19-9-7-18(8-10-19)26-24-25-17-20-11-12-22(30(20)27-24)21-5-3-4-6-23(21)31-2/h3-12,17H,13-16H2,1-2H3,(H,26,27).
What are the key properties of 7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 414.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 54577892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).