N-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine

C22H21N5O — CID 46852353

IUPACN-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESc1ccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)cc1
InChIInChI=1S/C22H21N5O/c1-2-4-17(5-3-1)21-11-10-20-16-23-22(25-27(20)21)24-18-6-8-19(9-7-18)26-12-14-28-15-13-26/h1-11,16H,12-15H2,(H,24,25)
InChIKeyLUGGNKDLZYNKFK-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.98
Rot. Bonds4

About N-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine

N-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 46852353) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID46852353
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC NameN-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESc1ccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)cc1
InChIInChI=1S/C22H21N5O/c1-2-4-17(5-3-1)21-11-10-20-16-23-22(25-27(20)21)24-18-6-8-19(9-7-18)26-12-14-28-15-13-26/h1-11,16H,12-15H2,(H,24,25)
InChIKeyLUGGNKDLZYNKFK-UHFFFAOYSA-N
XLogP3.98
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 46852353) is N-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine is c1ccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)cc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is LUGGNKDLZYNKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-2-4-17(5-3-1)21-11-10-20-16-23-22(25-27(20)21)24-18-6-8-19(9-7-18)26-12-14-28-15-13-26/h1-11,16H,12-15H2,(H,24,25).
What are the key properties of N-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 371.44 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 46852353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).