N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C23H31N7O6S2 — CID 123670639

About N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 123670639) has the molecular formula C23H31N7O6S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• PubChem CID: 123670639
• Molecular Formula: C23H31N7O6S2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.18
• IUPAC Name: N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• SMILES: COCC=S(C)(=O)NC(=O)c1cn2ncnc(Nc3cccnc3OC3CCCN(S(C)(=O)=O)C3)c2c1C
• InChI: InChI=1S/C23H31N7O6S2/c1-16-18(22(31)28-37(3,32)12-11-35-2)14-30-20(16)21(25-15-26-30)27-19-8-5-9-24-23(19)36-17-7-6-10-29(13-17)38(4,33)34/h5,8-9,12,14-15,17H,6-7,10-11,13H2,1-4H3,(H,25,26,27)(H,28,31,32)
• InChIKey: BXCCYCZYQLUZRJ-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 157.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The IUPAC name of N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 123670639) is N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

What is the SMILES notation for N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The canonical SMILES for N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is COCC=S(C)(=O)NC(=O)c1cn2ncnc(Nc3cccnc3OC3CCCN(S(C)(=O)=O)C3)c2c1C.

What is the InChIKey of N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The InChIKey is BXCCYCZYQLUZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O6S2/c1-16-18(22(31)28-37(3,32)12-11-35-2)14-30-20(16)21(25-15-26-30)27-19-8-5-9-24-23(19)36-17-7-6-10-29(13-17)38(4,33)34/h5,8-9,12,14-15,17H,6-7,10-11,13H2,1-4H3,(H,25,26,27)(H,28,31,32).

What are the key properties of N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 565.68 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 123670639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).