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

C21H23N7O — CID 118008811

IUPAC5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCN(Cc2ccn3ncnc(Nc4cccc(-c5cnco5)c4)c23)CC1
InChIInChI=1S/C21H23N7O/c22-17-5-7-27(8-6-17)12-16-4-9-28-20(16)21(24-13-25-28)26-18-3-1-2-15(10-18)19-11-23-14-29-19/h1-4,9-11,13-14,17H,5-8,12,22H2,(H,24,25,26)
InChIKeyVPBMZBFIZHVENA-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.05
Rot. Bonds5

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

5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118008811) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118008811
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCN(Cc2ccn3ncnc(Nc4cccc(-c5cnco5)c4)c23)CC1
InChIInChI=1S/C21H23N7O/c22-17-5-7-27(8-6-17)12-16-4-9-28-20(16)21(24-13-25-28)26-18-3-1-2-15(10-18)19-11-23-14-29-19/h1-4,9-11,13-14,17H,5-8,12,22H2,(H,24,25,26)
InChIKeyVPBMZBFIZHVENA-UHFFFAOYSA-N
XLogP3.05
TPSA97.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118008811) is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is NC1CCN(Cc2ccn3ncnc(Nc4cccc(-c5cnco5)c4)c23)CC1.
What is the InChIKey of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VPBMZBFIZHVENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c22-17-5-7-27(8-6-17)12-16-4-9-28-20(16)21(24-13-25-28)26-18-3-1-2-15(10-18)19-11-23-14-29-19/h1-4,9-11,13-14,17H,5-8,12,22H2,(H,24,25,26).
What are the key properties of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 389.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118008811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).