5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C24H21FN8O2 — CID 156863977

About 5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863977) has the molecular formula C24H21FN8O2 and a molecular weight of 477.51 g/mol. Its IUPAC name is 5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

• Compound Name: 5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• PubChem CID: 156863977
• Molecular Formula: C24H21FN8O2
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.21
• IUPAC Name: 5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(N)n3c(=O)n(Cc4ccc(F)c(N)n4)nc3c2-c2cc(C)nc(CO)c2)c([2H])c1[2H]
• InChI: InChI=1S/C24H21FN8O2/c1-13-9-15(10-17(12-34)28-13)19-20(14-5-3-2-4-6-14)30-23(27)33-22(19)31-32(24(33)35)11-16-7-8-18(25)21(26)29-16/h2-10,34H,11-12H2,1H3,(H2,26,29)(H2,27,30)/i2D,3D,4D,5D,6D
• InChIKey: CHIJVBREPKHODI-VIQYUKPQSA-N
• XLogP: 2.17
• TPSA: 150.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The IUPAC name of 5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863977) is 5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

What is the SMILES notation for 5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The canonical SMILES for 5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is [2H]c1c([2H])c([2H])c(-c2nc(N)n3c(=O)n(Cc4ccc(F)c(N)n4)nc3c2-c2cc(C)nc(CO)c2)c([2H])c1[2H].

What is the InChIKey of 5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The InChIKey is CHIJVBREPKHODI-VIQYUKPQSA-N. The full InChI is InChI=1S/C24H21FN8O2/c1-13-9-15(10-17(12-34)28-13)19-20(14-5-3-2-4-6-14)30-23(27)33-22(19)31-32(24(33)35)11-16-7-8-18(25)21(26)29-16/h2-10,34H,11-12H2,1H3,(H2,26,29)(H2,27,30)/i2D,3D,4D,5D,6D.

What are the key properties of 5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 477.51 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).