N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C26H23N5 — CID 118124082

IUPACN-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C26H23N5/c1-2-19-15-22(18-27-16-19)25-29-26(28-17-20-9-5-3-6-10-20)24-23(13-14-31(24)30-25)21-11-7-4-8-12-21/h3-16,18H,2,17H2,1H3,(H,28,29,30)
InChIKeyKSLYSXIHTHDKEI-UHFFFAOYSA-N
MW405.51 g/mol
LogP5.63
Rot. Bonds6

About N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118124082) has the molecular formula C26H23N5 and a molecular weight of 405.51 g/mol. Its IUPAC name is N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118124082
Molecular FormulaC26H23N5
Molecular Weight405.51 g/mol
Exact Mass405.20
IUPAC NameN-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C26H23N5/c1-2-19-15-22(18-27-16-19)25-29-26(28-17-20-9-5-3-6-10-20)24-23(13-14-31(24)30-25)21-11-7-4-8-12-21/h3-16,18H,2,17H2,1H3,(H,28,29,30)
InChIKeyKSLYSXIHTHDKEI-UHFFFAOYSA-N
XLogP5.63
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118124082) is N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is KSLYSXIHTHDKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5/c1-2-19-15-22(18-27-16-19)25-29-26(28-17-20-9-5-3-6-10-20)24-23(13-14-31(24)30-25)21-11-7-4-8-12-21/h3-16,18H,2,17H2,1H3,(H,28,29,30).
What are the key properties of N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 405.51 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118124082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).