N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane

C29H39N7O2 — CID 145236258

About N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane

N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane (PubChem CID 145236258) has the molecular formula C29H39N7O2 and a molecular weight of 517.68 g/mol. Its IUPAC name is N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane.

Molecular Properties

• Compound Name: N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane
• PubChem CID: 145236258
• Molecular Formula: C29H39N7O2
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.32
• IUPAC Name: N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane
• SMILES: CCCOCC[C@H](C)CC.CCc1ccn2nc(-c3ccccn3)nc(Nc3ccnc(NC(C)=O)c3)c12
• InChI: InChI=1S/C20H19N7O.C9H20O/c1-3-14-8-11-27-18(14)20(25-19(26-27)16-6-4-5-9-21-16)24-15-7-10-22-17(12-15)23-13(2)28;1-4-7-10-8-6-9(3)5-2/h4-12H,3H2,1-2H3,(H2,22,23,24,25,26,28);9H,4-8H2,1-3H3/t;9-/m.1/s1
• InChIKey: GQRNGVNMXPVFBO-YYVQYPFISA-N
• XLogP: 6.30
• TPSA: 106.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane?

The IUPAC name of N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane (CID 145236258) is N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane.

What is the SMILES notation for N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane?

The canonical SMILES for N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane is CCCOCC[C@H](C)CC.CCc1ccn2nc(-c3ccccn3)nc(Nc3ccnc(NC(C)=O)c3)c12.

What is the InChIKey of N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane?

The InChIKey is GQRNGVNMXPVFBO-YYVQYPFISA-N. The full InChI is InChI=1S/C20H19N7O.C9H20O/c1-3-14-8-11-27-18(14)20(25-19(26-27)16-6-4-5-9-21-16)24-15-7-10-22-17(12-15)23-13(2)28;1-4-7-10-8-6-9(3)5-2/h4-12H,3H2,1-2H3,(H2,22,23,24,25,26,28);9H,4-8H2,1-3H3/t;9-/m.1/s1.

What are the key properties of N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane?

N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane has a molecular weight of 517.68 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-ethyl-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2-pyridinyl]acetamide;(3R)-3-methyl-1-propoxypentane is sourced from PubChem (CID 145236258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).