5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C22H17ClFN7O3 — CID 156863946

About 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863946) has the molecular formula C22H17ClFN7O3 and a molecular weight of 481.88 g/mol. Its IUPAC name is 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

• Compound Name: 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• PubChem CID: 156863946
• Molecular Formula: C22H17ClFN7O3
• Molecular Weight: 481.88 g/mol
• Exact Mass: 481.11
• IUPAC Name: 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• SMILES: Cc1ocnc1Cn1nc2c(-c3cc(Cl)nc(CO)c3)c(-c3ccc(F)cc3)nc(N)n2c1=O
• InChI: InChI=1S/C22H17ClFN7O3/c1-11-16(26-10-34-11)8-30-22(33)31-20(29-30)18(13-6-15(9-32)27-17(23)7-13)19(28-21(31)25)12-2-4-14(24)5-3-12/h2-7,10,32H,8-9H2,1H3,(H2,25,28)
• InChIKey: BGKYLOYPGSMFMF-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 137.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.88
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863946) is 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

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

The canonical SMILES for 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1ocnc1Cn1nc2c(-c3cc(Cl)nc(CO)c3)c(-c3ccc(F)cc3)nc(N)n2c1=O.

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

The InChIKey is BGKYLOYPGSMFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7O3/c1-11-16(26-10-34-11)8-30-22(33)31-20(29-30)18(13-6-15(9-32)27-17(23)7-13)19(28-21(31)25)12-2-4-14(24)5-3-12/h2-7,10,32H,8-9H2,1H3,(H2,25,28).

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

5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 481.88 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).