3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid

C23H27N9O4 — CID 169210628

IUPAC3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid
SMILESNc1nc(N2CCC[C@@H](CN3CCC(c4cc(C(=O)O)on4)CC3)C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H27N9O4/c24-21-26-22(27-23-25-19(28-32(21)23)17-4-2-10-35-17)31-7-1-3-14(13-31)12-30-8-5-15(6-9-30)16-11-18(20(33)34)36-29-16/h2,4,10-11,14-15H,1,3,5-9,12-13H2,(H,33,34)(H2,24,25,26,27,28)/t14-/m0/s1
InChIKeyMTFZQHOGAURUHT-AWEZNQCLSA-N
MW493.53 g/mol
LogP2.14
Rot. Bonds6

About 3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid

3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid (PubChem CID 169210628) has the molecular formula C23H27N9O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is 3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid
PubChem CID169210628
Molecular FormulaC23H27N9O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid
SMILESNc1nc(N2CCC[C@@H](CN3CCC(c4cc(C(=O)O)on4)CC3)C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H27N9O4/c24-21-26-22(27-23-25-19(28-32(21)23)17-4-2-10-35-17)31-7-1-3-14(13-31)12-30-8-5-15(6-9-30)16-11-18(20(33)34)36-29-16/h2,4,10-11,14-15H,1,3,5-9,12-13H2,(H,33,34)(H2,24,25,26,27,28)/t14-/m0/s1
InChIKeyMTFZQHOGAURUHT-AWEZNQCLSA-N
XLogP2.14
TPSA164.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid (CID 169210628) is 3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid is Nc1nc(N2CCC[C@@H](CN3CCC(c4cc(C(=O)O)on4)CC3)C2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is MTFZQHOGAURUHT-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27N9O4/c24-21-26-22(27-23-25-19(28-32(21)23)17-4-2-10-35-17)31-7-1-3-14(13-31)12-30-8-5-15(6-9-30)16-11-18(20(33)34)36-29-16/h2,4,10-11,14-15H,1,3,5-9,12-13H2,(H,33,34)(H2,24,25,26,27,28)/t14-/m0/s1.
What are the key properties of 3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid?
3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 493.53 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 169210628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).