bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C77H63N15O2 — CID 158532700

IUPACbis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(=O)c1ccc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cn1.CC(=O)c1ccc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cn1.Cc1ccc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cn1
InChIInChI=1S/2C26H21N5O.C25H21N5/c2*1-18(32)23-13-12-21(17-27-23)25-29-26(28-16-19-8-4-2-5-9-19)24-22(14-15-31(24)30-25)20-10-6-3-7-11-20;1-18-12-13-21(17-26-18)24-28-25(27-16-19-8-4-2-5-9-19)23-22(14-15-30(23)29-24)20-10-6-3-7-11-20/h2*2-15,17H,16H2,1H3,(H,28,29,30);2-15,17H,16H2,1H3,(H,27,28,29)
InChIKeyHNOIOJOOXXHJIW-UHFFFAOYSA-N
MW1230.45 g/mol
LogP15.92
Rot. Bonds17

About bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 158532700) has the molecular formula C77H63N15O2 and a molecular weight of 1230.45 g/mol. Its IUPAC name is bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Namebis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID158532700
Molecular FormulaC77H63N15O2
Molecular Weight1230.45 g/mol
Exact Mass1229.53
IUPAC Namebis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(=O)c1ccc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cn1.CC(=O)c1ccc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cn1.Cc1ccc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cn1
InChIInChI=1S/2C26H21N5O.C25H21N5/c2*1-18(32)23-13-12-21(17-27-23)25-29-26(28-16-19-8-4-2-5-9-19)24-22(14-15-31(24)30-25)20-10-6-3-7-11-20;1-18-12-13-21(17-26-18)24-28-25(27-16-19-8-4-2-5-9-19)23-22(14-15-30(23)29-24)20-10-6-3-7-11-20/h2*2-15,17H,16H2,1H3,(H,28,29,30);2-15,17H,16H2,1H3,(H,27,28,29)
InChIKeyHNOIOJOOXXHJIW-UHFFFAOYSA-N
XLogP15.92
TPSA199.47 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.45
LogP ≤ 515.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 158532700) is bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(=O)c1ccc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cn1.CC(=O)c1ccc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cn1.Cc1ccc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cn1.
What is the InChIKey of bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is HNOIOJOOXXHJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H21N5O.C25H21N5/c2*1-18(32)23-13-12-21(17-27-23)25-29-26(28-16-19-8-4-2-5-9-19)24-22(14-15-31(24)30-25)20-10-6-3-7-11-20;1-18-12-13-21(17-26-18)24-28-25(27-16-19-8-4-2-5-9-19)23-22(14-15-30(23)29-24)20-10-6-3-7-11-20/h2*2-15,17H,16H2,1H3,(H,28,29,30);2-15,17H,16H2,1H3,(H,27,28,29).
What are the key properties of bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 1230.45 g/mol, XLogP of 15.92, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 158532700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).