(2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone

C22H24N8O2 — CID 58532775

About (2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone

(2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 58532775) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is (2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
• PubChem CID: 58532775
• Molecular Formula: C22H24N8O2
• Molecular Weight: 432.49 g/mol
• Exact Mass: 432.20
• IUPAC Name: (2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
• SMILES: Cc1cc(Nc2nc(N3CCN(C(=O)[C@H](O)c4ccccc4)CC3)nn3cccc23)n[nH]1
• InChI: InChI=1S/C22H24N8O2/c1-15-14-18(26-25-15)23-20-17-8-5-9-30(17)27-22(24-20)29-12-10-28(11-13-29)21(32)19(31)16-6-3-2-4-7-16/h2-9,14,19,31H,10-13H2,1H3,(H2,23,24,25,26,27)/t19-/m1/s1
• InChIKey: LUVVTYCEUQDDLX-LJQANCHMSA-N
• XLogP: 1.89
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.49
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone (CID 58532775) is (2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone is Cc1cc(Nc2nc(N3CCN(C(=O)[C@H](O)c4ccccc4)CC3)nn3cccc23)n[nH]1.

What is the InChIKey of (2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?

The InChIKey is LUVVTYCEUQDDLX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-15-14-18(26-25-15)23-20-17-8-5-9-30(17)27-22(24-20)29-12-10-28(11-13-29)21(32)19(31)16-6-3-2-4-7-16/h2-9,14,19,31H,10-13H2,1H3,(H2,23,24,25,26,27)/t19-/m1/s1.

What are the key properties of (2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?

(2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 432.49 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 58532775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).