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

C24H26N6O2S — CID 54577894

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5S(C)(=O)=O)n4n3)cc2)CC1
InChIInChI=1S/C24H26N6O2S/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)33(2,31)32/h3-12,17H,13-16H2,1-2H3,(H,26,27)
InChIKeyXJZVMOPZMCVBIZ-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.30
Rot. Bonds5

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

N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 54577894) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID54577894
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5S(C)(=O)=O)n4n3)cc2)CC1
InChIInChI=1S/C24H26N6O2S/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)33(2,31)32/h3-12,17H,13-16H2,1-2H3,(H,26,27)
InChIKeyXJZVMOPZMCVBIZ-UHFFFAOYSA-N
XLogP3.30
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 54577894) is N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5S(C)(=O)=O)n4n3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is XJZVMOPZMCVBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/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)33(2,31)32/h3-12,17H,13-16H2,1-2H3,(H,26,27).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 462.58 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 54577894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).