2-(4-methylphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-piperidin-1-ylethanone

C28H35N9O — CID 70902249

About 2-(4-methylphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-piperidin-1-ylethanone

2-(4-methylphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-piperidin-1-ylethanone (PubChem CID 70902249) has the molecular formula C28H35N9O and a molecular weight of 513.65 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-piperidin-1-ylethanone
• PubChem CID: 70902249
• Molecular Formula: C28H35N9O
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.30
• IUPAC Name: 2-(4-methylphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-piperidin-1-ylethanone
• SMILES: Cc1ccc(C(C(=O)N2CCN(c3nc(Nc4cc(C)[nH]n4)c4cccn4n3)CC2)N2CCCCC2)cc1
• InChI: InChI=1S/C28H35N9O/c1-20-8-10-22(11-9-20)25(34-12-4-3-5-13-34)27(38)35-15-17-36(18-16-35)28-30-26(23-7-6-14-37(23)33-28)29-24-19-21(2)31-32-24/h6-11,14,19,25H,3-5,12-13,15-18H2,1-2H3,(H2,29,30,31,32,33)
• InChIKey: NDWSQWFMIUCXRL-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(4-methylphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-piperidin-1-ylethanone (CID 70902249) is 2-(4-methylphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-piperidin-1-ylethanone.

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

The canonical SMILES for 2-(4-methylphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-piperidin-1-ylethanone is Cc1ccc(C(C(=O)N2CCN(c3nc(Nc4cc(C)[nH]n4)c4cccn4n3)CC2)N2CCCCC2)cc1.

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

The InChIKey is NDWSQWFMIUCXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O/c1-20-8-10-22(11-9-20)25(34-12-4-3-5-13-34)27(38)35-15-17-36(18-16-35)28-30-26(23-7-6-14-37(23)33-28)29-24-19-21(2)31-32-24/h6-11,14,19,25H,3-5,12-13,15-18H2,1-2H3,(H2,29,30,31,32,33).

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

2-(4-methylphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-piperidin-1-ylethanone has a molecular weight of 513.65 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 70902249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).