N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide

C₁₀₁H₈₆N₂₄O₈S₃ — CID 159110777

About N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide

N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 159110777) has the molecular formula C₁₀₁H₈₆N₂₄O₈S₃ and a molecular weight of 1860.16 g/mol. Its IUPAC name is N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide
• PubChem CID: 159110777
• Molecular Formula: C₁₀₁H₈₆N₂₄O₈S₃
• Molecular Weight: 1860.16 g/mol
• Exact Mass: 1858.62
• IUPAC Name: N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide
• SMILES: CC(=O)CC(=O)Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
• InChI: InChI=1S/C28H24N6O2.C25H21N5O2S.C24H21N7O2S.C24H20N6O2S/c1-19(35)14-25(36)31-23-15-22(17-29-18-23)27-32-28(30-16-20-8-4-2-5-9-20)26-24(12-13-34(26)33-27)21-10-6-3-7-11-21;1-33(31,32)21-14-20(16-26-17-21)24-28-25(27-15-18-8-4-2-5-9-18)23-22(12-13-30(23)29-24)19-10-6-3-7-11-19;1-34(32,33)30-20-13-18(14-25-15-20)23-28-24(27-16-19-9-5-6-11-26-19)22-21(10-12-31(22)29-23)17-7-3-2-4-8-17;1-33(31,32)20-13-18(14-25-16-20)23-28-24(27-15-19-9-5-6-11-26-19)22-21(10-12-30(22)29-23)17-7-3-2-4-8-17/h2-13,15,17-18H,14,16H2,1H3,(H,31,36)(H,30,32,33);2-14,16-17H,15H2,1H3,(H,27,28,29);2-15,30H,16H2,1H3,(H,27,28,29);2-14,16H,15H2,1H3,(H,27,28,29)
• InChIKey: KELPXGAZYHZTBB-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 406.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1860.16
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide (CID 159110777) is N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide is CC(=O)CC(=O)Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.

What is the InChIKey of N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide?

The InChIKey is KELPXGAZYHZTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2.C25H21N5O2S.C24H21N7O2S.C24H20N6O2S/c1-19(35)14-25(36)31-23-15-22(17-29-18-23)27-32-28(30-16-20-8-4-2-5-9-20)26-24(12-13-34(26)33-27)21-10-6-3-7-11-21;1-33(31,32)21-14-20(16-26-17-21)24-28-25(27-15-18-8-4-2-5-9-18)23-22(12-13-30(23)29-24)19-10-6-3-7-11-19;1-34(32,33)30-20-13-18(14-25-15-20)23-28-24(27-16-19-9-5-6-11-26-19)22-21(10-12-31(22)29-23)17-7-3-2-4-8-17;1-33(31,32)20-13-18(14-25-16-20)23-28-24(27-15-19-9-5-6-11-26-19)22-21(10-12-30(22)29-23)17-7-3-2-4-8-17/h2-13,15,17-18H,14,16H2,1H3,(H,31,36)(H,30,32,33);2-14,16-17H,15H2,1H3,(H,27,28,29);2-15,30H,16H2,1H3,(H,27,28,29);2-14,16H,15H2,1H3,(H,27,28,29).

What are the key properties of N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide?

N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 1860.16 g/mol, XLogP of 17.17, 27 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]-3-oxobutanamide;N-benzyl-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 159110777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159110777 — identifiers, structure, computed properties (public domain)

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