5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C20H22N6 — CID 11382411

IUPAC5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC#Cc1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
InChIInChI=1S/C20H22N6/c1-2-15-4-3-5-18(12-15)24-20-19-16(6-11-26(19)23-14-22-20)13-25-9-7-17(21)8-10-25/h1,3-6,11-12,14,17H,7-10,13,21H2,(H,22,23,24)
InChIKeyRKUHGVDFHLNNLT-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.38
Rot. Bonds4

About 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 11382411) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID11382411
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC#Cc1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
InChIInChI=1S/C20H22N6/c1-2-15-4-3-5-18(12-15)24-20-19-16(6-11-26(19)23-14-22-20)13-25-9-7-17(21)8-10-25/h1,3-6,11-12,14,17H,7-10,13,21H2,(H,22,23,24)
InChIKeyRKUHGVDFHLNNLT-UHFFFAOYSA-N
XLogP2.38
TPSA71.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 11382411) is 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is C#Cc1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1.
What is the InChIKey of 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is RKUHGVDFHLNNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6/c1-2-15-4-3-5-18(12-15)24-20-19-16(6-11-26(19)23-14-22-20)13-25-9-7-17(21)8-10-25/h1,3-6,11-12,14,17H,7-10,13,21H2,(H,22,23,24).
What are the key properties of 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 346.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-ethynylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 11382411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).