[(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one

C48H54N16O4 — CID 87283359

About [(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one

[(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 87283359) has the molecular formula C48H54N16O4 and a molecular weight of 919.07 g/mol. Its IUPAC name is [(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

• Compound Name: [(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one
• PubChem CID: 87283359
• Molecular Formula: C48H54N16O4
• Molecular Weight: 919.07 g/mol
• Exact Mass: 918.45
• IUPAC Name: [(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one
• SMILES: CC(=O)O[C@H](C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)c1ccccc1.CC[C@@H](C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)c1ccccc1
• InChI: InChI=1S/C24H26N8O3.C24H28N8O/c1-16-15-20(28-27-16)25-22-19-9-6-10-32(19)29-24(26-22)31-13-11-30(12-14-31)23(34)21(35-17(2)33)18-7-4-3-5-8-18;1-3-19(18-8-5-4-6-9-18)23(33)30-12-14-31(15-13-30)24-26-22(20-10-7-11-32(20)29-24)25-21-16-17(2)27-28-21/h3-10,15,21H,11-14H2,1-2H3,(H2,25,26,27,28,29);4-11,16,19H,3,12-15H2,1-2H3,(H2,25,26,27,28,29)/t21-;19-/m01/s1
• InChIKey: FYXWXUXDOLAZBC-BTVIOREBSA-N
• XLogP: 5.80
• TPSA: 215.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.07
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one?

The IUPAC name of [(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one (CID 87283359) is [(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one.

What is the SMILES notation for [(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one?

The canonical SMILES for [(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one is CC(=O)O[C@H](C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)c1ccccc1.CC[C@@H](C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)c1ccccc1.

What is the InChIKey of [(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one?

The InChIKey is FYXWXUXDOLAZBC-BTVIOREBSA-N. The full InChI is InChI=1S/C24H26N8O3.C24H28N8O/c1-16-15-20(28-27-16)25-22-19-9-6-10-32(19)29-24(26-22)31-13-11-30(12-14-31)23(34)21(35-17(2)33)18-7-4-3-5-8-18;1-3-19(18-8-5-4-6-9-18)23(33)30-12-14-31(15-13-30)24-26-22(20-10-7-11-32(20)29-24)25-21-16-17(2)27-28-21/h3-10,15,21H,11-14H2,1-2H3,(H2,25,26,27,28,29);4-11,16,19H,3,12-15H2,1-2H3,(H2,25,26,27,28,29)/t21-;19-/m01/s1.

What are the key properties of [(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one?

[(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 919.07 g/mol, XLogP of 5.80, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate;(2R)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 87283359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).