methyl-[2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid

C20H27N9O3 — CID 70902275

About methyl-[2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid

methyl-[2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 70902275) has the molecular formula C20H27N9O3 and a molecular weight of 441.50 g/mol. Its IUPAC name is methyl-[2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: methyl-[2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 70902275
• Molecular Formula: C20H27N9O3
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.22
• IUPAC Name: methyl-[2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
• SMILES: Cc1cc(Nc2nc(N3CCN(C(=O)C(C)(C)N(C)C(=O)O)CC3)nn3cccc23)n[nH]1
• InChI: InChI=1S/C20H27N9O3/c1-13-12-15(24-23-13)21-16-14-6-5-7-29(14)25-18(22-16)28-10-8-27(9-11-28)17(30)20(2,3)26(4)19(31)32/h5-7,12H,8-11H2,1-4H3,(H,31,32)(H2,21,22,23,24,25)
• InChIKey: WBYINLRNKWMDIW-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 134.99 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	441.50
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl-[2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 70902275) is methyl-[2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid.

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

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

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

The InChIKey is WBYINLRNKWMDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O3/c1-13-12-15(24-23-13)21-16-14-6-5-7-29(14)25-18(22-16)28-10-8-27(9-11-28)17(30)20(2,3)26(4)19(31)32/h5-7,12H,8-11H2,1-4H3,(H,31,32)(H2,21,22,23,24,25).

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

methyl-[2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 441.50 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 70902275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).