2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

C28H31N7OS — CID 142362638

About 2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 142362638) has the molecular formula C28H31N7OS and a molecular weight of 513.67 g/mol. Its IUPAC name is 2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
• PubChem CID: 142362638
• Molecular Formula: C28H31N7OS
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.23
• IUPAC Name: 2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
• SMILES: CSN1Cc2cccc(-c3ccc4cnc(Nc5ccc(C6CCN(CC(N)=O)CC6)cc5)nn34)c2C1
• InChI: InChI=1S/C28H31N7OS/c1-37-34-16-21-3-2-4-24(25(21)17-34)26-10-9-23-15-30-28(32-35(23)26)31-22-7-5-19(6-8-22)20-11-13-33(14-12-20)18-27(29)36/h2-10,15,20H,11-14,16-18H2,1H3,(H2,29,36)(H,31,32)
• InChIKey: OOBKTPIDFCQPCI-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 91.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?

The IUPAC name of 2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (CID 142362638) is 2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?

The canonical SMILES for 2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is CSN1Cc2cccc(-c3ccc4cnc(Nc5ccc(C6CCN(CC(N)=O)CC6)cc5)nn34)c2C1.

What is the InChIKey of 2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?

The InChIKey is OOBKTPIDFCQPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7OS/c1-37-34-16-21-3-2-4-24(25(21)17-34)26-10-9-23-15-30-28(32-35(23)26)31-22-7-5-19(6-8-22)20-11-13-33(14-12-20)18-27(29)36/h2-10,15,20H,11-14,16-18H2,1H3,(H2,29,36)(H,31,32).

What are the key properties of 2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?

2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 513.67 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 142362638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).