(1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol

C22H20N8O — CID 118216538

About (1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol

(1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol (PubChem CID 118216538) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is (1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol.

Molecular Properties

• Compound Name: (1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol
• PubChem CID: 118216538
• Molecular Formula: C22H20N8O
• Molecular Weight: 412.46 g/mol
• Exact Mass: 412.18
• IUPAC Name: (1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol
• SMILES: Cn1nccc1Nc1nccc(-c2ccn3c([C@H](O)Cc4ccccc4)nnc3c2)n1
• InChI: InChI=1S/C22H20N8O/c1-29-19(8-11-24-29)26-22-23-10-7-17(25-22)16-9-12-30-20(14-16)27-28-21(30)18(31)13-15-5-3-2-4-6-15/h2-12,14,18,31H,13H2,1H3,(H,23,25,26)/t18-/m1/s1
• InChIKey: RMXYBJAKMHYTTF-GOSISDBHSA-N
• XLogP: 2.94
• TPSA: 106.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.46
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol?

The IUPAC name of (1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol (CID 118216538) is (1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol.

What is the SMILES notation for (1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol?

The canonical SMILES for (1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol is Cn1nccc1Nc1nccc(-c2ccn3c([C@H](O)Cc4ccccc4)nnc3c2)n1.

What is the InChIKey of (1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol?

The InChIKey is RMXYBJAKMHYTTF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20N8O/c1-29-19(8-11-24-29)26-22-23-10-7-17(25-22)16-9-12-30-20(14-16)27-28-21(30)18(31)13-15-5-3-2-4-6-15/h2-12,14,18,31H,13H2,1H3,(H,23,25,26)/t18-/m1/s1.

What are the key properties of (1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol?

(1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol has a molecular weight of 412.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylethanol is sourced from PubChem (CID 118216538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).