2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone

C62H58N20O4 — CID 158045586

About 2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone

2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone (PubChem CID 158045586) has the molecular formula C62H58N20O4 and a molecular weight of 1147.28 g/mol. Its IUPAC name is 2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone
• PubChem CID: 158045586
• Molecular Formula: C62H58N20O4
• Molecular Weight: 1147.28 g/mol
• Exact Mass: 1146.49
• IUPAC Name: 2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone
• SMILES: CC(=O)c1cc2c(Nc3ccncc3)nc(-c3cccc(C)n3)nn2c1.Cc1cccc(-c2nc(Nc3ccncc3)c3cc(C(=O)NCCCN4CCCC4)cn3n2)n1.Cc1cccc(-c2nc(Nc3ccncc3)c3cc(C(=O)O)cn3n2)n1
• InChI: InChI=1S/C25H28N8O.C19H16N6O.C18H14N6O2/c1-18-6-4-7-21(28-18)23-30-24(29-20-8-11-26-12-9-20)22-16-19(17-33(22)31-23)25(34)27-10-5-15-32-13-2-3-14-32;1-12-4-3-5-16(21-12)18-23-19(22-15-6-8-20-9-7-15)17-10-14(13(2)26)11-25(17)24-18;1-11-3-2-4-14(20-11)16-22-17(21-13-5-7-19-8-6-13)15-9-12(18(25)26)10-24(15)23-16/h4,6-9,11-12,16-17H,2-3,5,10,13-15H2,1H3,(H,27,34)(H,26,29,30,31);3-11H,1-2H3,(H,20,22,23,24);2-10H,1H3,(H,25,26)(H,19,21,22,23)
• InChIKey: FIWFLJBFFKGESB-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 290.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.28
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone?

The IUPAC name of 2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone (CID 158045586) is 2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone.

What is the SMILES notation for 2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone?

The canonical SMILES for 2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone is CC(=O)c1cc2c(Nc3ccncc3)nc(-c3cccc(C)n3)nn2c1.Cc1cccc(-c2nc(Nc3ccncc3)c3cc(C(=O)NCCCN4CCCC4)cn3n2)n1.Cc1cccc(-c2nc(Nc3ccncc3)c3cc(C(=O)O)cn3n2)n1.

What is the InChIKey of 2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone?

The InChIKey is FIWFLJBFFKGESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O.C19H16N6O.C18H14N6O2/c1-18-6-4-7-21(28-18)23-30-24(29-20-8-11-26-12-9-20)22-16-19(17-33(22)31-23)25(34)27-10-5-15-32-13-2-3-14-32;1-12-4-3-5-16(21-12)18-23-19(22-15-6-8-20-9-7-15)17-10-14(13(2)26)11-25(17)24-18;1-11-3-2-4-14(20-11)16-22-17(21-13-5-7-19-8-6-13)15-9-12(18(25)26)10-24(15)23-16/h4,6-9,11-12,16-17H,2-3,5,10,13-15H2,1H3,(H,27,34)(H,26,29,30,31);3-11H,1-2H3,(H,20,22,23,24);2-10H,1H3,(H,25,26)(H,19,21,22,23).

What are the key properties of 2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone?

2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone has a molecular weight of 1147.28 g/mol, XLogP of 9.83, 16 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;1-[2-(6-methyl-2-pyridinyl)-4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]ethanone is sourced from PubChem (CID 158045586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).