[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone

C30H33N9O2 — CID 58529272

About [2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone

[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 58529272) has the molecular formula C30H33N9O2 and a molecular weight of 551.66 g/mol. Its IUPAC name is [2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 58529272
• Molecular Formula: C30H33N9O2
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.28
• IUPAC Name: [2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)N2CCOC(c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)C2)CC1
• InChI: InChI=1S/C30H33N9O2/c1-35-9-11-36(12-10-35)30(40)37-13-14-41-27(19-37)26-16-24(28-29(31)32-20-33-39(26)28)22-7-8-23-18-38(34-25(23)15-22)17-21-5-3-2-4-6-21/h2-8,15-16,18,20,27H,9-14,17,19H2,1H3,(H2,31,32,33)
• InChIKey: JFUZBLYCIKFHGQ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 110.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 58529272) is [2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)N2CCOC(c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)C2)CC1.

What is the InChIKey of [2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is JFUZBLYCIKFHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O2/c1-35-9-11-36(12-10-35)30(40)37-13-14-41-27(19-37)26-16-24(28-29(31)32-20-33-39(26)28)22-7-8-23-18-38(34-25(23)15-22)17-21-5-3-2-4-6-21/h2-8,15-16,18,20,27H,9-14,17,19H2,1H3,(H2,31,32,33).

What are the key properties of [2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone?

[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 551.66 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]morpholin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 58529272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).