N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C29H26N8O2 — CID 118433731

About N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 118433731) has the molecular formula C29H26N8O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 118433731
• Molecular Formula: C29H26N8O2
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.22
• IUPAC Name: N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: Cc1ccn2nc(C(C)Nc3ncnc4[nH]cc(C(=O)NCc5ccccc5)c34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C29H26N8O2/c1-18-13-14-36-24(18)29(39)37(21-11-7-4-8-12-21)27(35-36)19(2)34-26-23-22(16-30-25(23)32-17-33-26)28(38)31-15-20-9-5-3-6-10-20/h3-14,16-17,19H,15H2,1-2H3,(H,31,38)(H2,30,32,33,34)
• InChIKey: JSBLYAIAVQWTSH-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 122.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 118433731) is N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is Cc1ccn2nc(C(C)Nc3ncnc4[nH]cc(C(=O)NCc5ccccc5)c34)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is JSBLYAIAVQWTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O2/c1-18-13-14-36-24(18)29(39)37(21-11-7-4-8-12-21)27(35-36)19(2)34-26-23-22(16-30-25(23)32-17-33-26)28(38)31-15-20-9-5-3-6-10-20/h3-14,16-17,19H,15H2,1-2H3,(H,31,38)(H2,30,32,33,34).

What are the key properties of N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 518.58 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 118433731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).