N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane

C34H39N9O2 — CID 145377920

About N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane

N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane (PubChem CID 145377920) has the molecular formula C34H39N9O2 and a molecular weight of 605.75 g/mol. Its IUPAC name is N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane
• PubChem CID: 145377920
• Molecular Formula: C34H39N9O2
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.32
• IUPAC Name: N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane
• SMILES: C/N=C(\N)c1cc(C(=O)Nc2ccc(-c3cc(C4CCNCC4)n4ncnc(N)c34)cc2)c(=O)n(-c2ccccc2)c1C.CC
• InChI: InChI=1S/C32H33N9O2.C2H6/c1-19-24(29(33)35-2)16-26(32(43)40(19)23-6-4-3-5-7-23)31(42)39-22-10-8-20(9-11-22)25-17-27(21-12-14-36-15-13-21)41-28(25)30(34)37-18-38-41;1-2/h3-11,16-18,21,36H,12-15H2,1-2H3,(H2,33,35)(H,39,42)(H2,34,37,38);1-2H3
• InChIKey: ATZWMYAZORUZHH-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 157.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane?

The IUPAC name of N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane (CID 145377920) is N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane.

What is the SMILES notation for N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane?

The canonical SMILES for N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane is C/N=C(\N)c1cc(C(=O)Nc2ccc(-c3cc(C4CCNCC4)n4ncnc(N)c34)cc2)c(=O)n(-c2ccccc2)c1C.CC.

What is the InChIKey of N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane?

The InChIKey is ATZWMYAZORUZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O2.C2H6/c1-19-24(29(33)35-2)16-26(32(43)40(19)23-6-4-3-5-7-23)31(42)39-22-10-8-20(9-11-22)25-17-27(21-12-14-36-15-13-21)41-28(25)30(34)37-18-38-41;1-2/h3-11,16-18,21,36H,12-15H2,1-2H3,(H2,33,35)(H,39,42)(H2,34,37,38);1-2H3.

What are the key properties of N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane?

N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane has a molecular weight of 605.75 g/mol, XLogP of 4.52, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-6-methyl-5-(N'-methylcarbamimidoyl)-2-oxo-1-phenylpyridine-3-carboxamide;ethane is sourced from PubChem (CID 145377920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).