(2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid

C23H23N7O5 — CID 166760233

IUPAC(2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid
SMILESCc1[nH]c(=O)ccc1-c1c(-c2ccccc2)nc(N)n2c(=O)n(C[C@@H]3CN(C(=O)O)CCO3)nc12
InChIInChI=1S/C23H23N7O5/c1-13-16(7-8-17(31)25-13)18-19(14-5-3-2-4-6-14)26-21(24)30-20(18)27-29(22(30)32)12-15-11-28(23(33)34)9-10-35-15/h2-8,15H,9-12H2,1H3,(H2,24,26)(H,25,31)(H,33,34)/t15-/m0/s1
InChIKeyWKLYOLAAUQNGTG-HNNXBMFYSA-N
MW477.48 g/mol
LogP1.18
Rot. Bonds4

About (2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid

(2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 166760233) has the molecular formula C23H23N7O5 and a molecular weight of 477.48 g/mol. Its IUPAC name is (2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid
PubChem CID166760233
Molecular FormulaC23H23N7O5
Molecular Weight477.48 g/mol
Exact Mass477.18
IUPAC Name(2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid
SMILESCc1[nH]c(=O)ccc1-c1c(-c2ccccc2)nc(N)n2c(=O)n(C[C@@H]3CN(C(=O)O)CCO3)nc12
InChIInChI=1S/C23H23N7O5/c1-13-16(7-8-17(31)25-13)18-19(14-5-3-2-4-6-14)26-21(24)30-20(18)27-29(22(30)32)12-15-11-28(23(33)34)9-10-35-15/h2-8,15H,9-12H2,1H3,(H2,24,26)(H,25,31)(H,33,34)/t15-/m0/s1
InChIKeyWKLYOLAAUQNGTG-HNNXBMFYSA-N
XLogP1.18
TPSA160.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid (CID 166760233) is (2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid is Cc1[nH]c(=O)ccc1-c1c(-c2ccccc2)nc(N)n2c(=O)n(C[C@@H]3CN(C(=O)O)CCO3)nc12.
What is the InChIKey of (2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is WKLYOLAAUQNGTG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23N7O5/c1-13-16(7-8-17(31)25-13)18-19(14-5-3-2-4-6-14)26-21(24)30-20(18)27-29(22(30)32)12-15-11-28(23(33)34)9-10-35-15/h2-8,15H,9-12H2,1H3,(H2,24,26)(H,25,31)(H,33,34)/t15-/m0/s1.
What are the key properties of (2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid?
(2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 477.48 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-amino-8-(2-methyl-6-oxo-1H-pyridin-3-yl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 166760233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).