1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone

C22H24N6O — CID 58147868

IUPAC1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone
SMILESC#Cc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@@H](C(C)=O)C4)c23)c1
InChIInChI=1S/C22H24N6O/c1-3-16-5-4-6-18(11-16)26-22-21-17(7-10-28(21)25-14-24-22)12-27-9-8-20(23)19(13-27)15(2)29/h1,4-7,10-11,14,19-20H,8-9,12-13,23H2,2H3,(H,24,25,26)/t19-,20-/m1/s1
InChIKeyXTDROCICERBSHX-WOJBJXKFSA-N
MW388.48 g/mol
LogP2.19
Rot. Bonds5

About 1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone

1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone (PubChem CID 58147868) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone
PubChem CID58147868
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone
SMILESC#Cc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@@H](C(C)=O)C4)c23)c1
InChIInChI=1S/C22H24N6O/c1-3-16-5-4-6-18(11-16)26-22-21-17(7-10-28(21)25-14-24-22)12-27-9-8-20(23)19(13-27)15(2)29/h1,4-7,10-11,14,19-20H,8-9,12-13,23H2,2H3,(H,24,25,26)/t19-,20-/m1/s1
InChIKeyXTDROCICERBSHX-WOJBJXKFSA-N
XLogP2.19
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone (CID 58147868) is 1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone is C#Cc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@@H](C(C)=O)C4)c23)c1.
What is the InChIKey of 1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone?
The InChIKey is XTDROCICERBSHX-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H24N6O/c1-3-16-5-4-6-18(11-16)26-22-21-17(7-10-28(21)25-14-24-22)12-27-9-8-20(23)19(13-27)15(2)29/h1,4-7,10-11,14,19-20H,8-9,12-13,23H2,2H3,(H,24,25,26)/t19-,20-/m1/s1.
What are the key properties of 1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone?
1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone has a molecular weight of 388.48 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 58147868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).