N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
C95H87N25O10S4 — CID 160676081
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O.CS(=O)(=O)c1cncc(-c2nc(NCC3(O)CCCCC3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4cccnc4)ccn3n2)c1.CS(=O)(=O)c1cncc(-c2nc(NCc3ncc[nH]3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C25H22N6O3S.C25H27N5O3S.C23H19N7O2S.C22H19N7O2S/c1-34-25-21(35(2,32)33)14-18(15-28-25)23-29-24(27-16-19-10-6-7-12-26-19)22-20(11-13-31(22)30-23)17-8-4-3-5-9-17;1-34(32,33)20-14-19(15-26-16-20)23-28-24(27-17-25(31)11-6-3-7-12-25)22-21(10-13-30(22)29-23)18-8-4-2-5-9-18;1-33(31,32)19-11-17(13-25-15-19)22-28-23(27-14-18-6-2-3-9-26-18)21-20(7-10-30(21)29-22)16-5-4-8-24-12-16;1-32(30,31)17-11-16(12-23-13-17)21-27-22(26-14-19-24-8-9-25-19)20-18(7-10-29(20)28-21)15-5-3-2-4-6-15/h3-15H,16H2,1-2H3,(H,27,29,30);2,4-5,8-10,13-16,31H,3,6-7,11-12,17H2,1H3,(H,27,28,29);2-13,15H,14H2,1H3,(H,27,28,29);2-13H,14H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyRNNVNIQHSBGBIC-UHFFFAOYSA-N
MW1867.17 g/mol
LogP14.31
Rot. Bonds25
About N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 160676081) has the molecular formula C95H87N25O10S4 and a molecular weight of 1867.17 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
Molecular Properties
| Compound Name | N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine |
|---|---|
| PubChem CID | 160676081 |
| Molecular Formula | C95H87N25O10S4 |
| Molecular Weight | 1867.17 g/mol |
| Exact Mass | 1865.60 |
| IUPAC Name | N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine |
| SMILES | COc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O.CS(=O)(=O)c1cncc(-c2nc(NCC3(O)CCCCC3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4cccnc4)ccn3n2)c1.CS(=O)(=O)c1cncc(-c2nc(NCc3ncc[nH]3)c3c(-c4ccccc4)ccn3n2)c1 |
| InChI | InChI=1S/C25H22N6O3S.C25H27N5O3S.C23H19N7O2S.C22H19N7O2S/c1-34-25-21(35(2,32)33)14-18(15-28-25)23-29-24(27-16-19-10-6-7-12-26-19)22-20(11-13-31(22)30-23)17-8-4-3-5-9-17;1-34(32,33)20-14-19(15-26-16-20)23-28-24(27-17-25(31)11-6-3-7-12-25)22-21(10-13-30(22)29-23)18-8-4-2-5-9-18;1-33(31,32)19-11-17(13-25-15-19)22-28-23(27-14-18-6-2-3-9-26-18)21-20(7-10-30(21)29-22)16-5-4-8-24-12-16;1-32(30,31)17-11-16(12-23-13-17)21-27-22(26-14-19-24-8-9-25-19)20-18(7-10-29(20)28-21)15-5-3-2-4-6-15/h3-15H,16H2,1-2H3,(H,27,29,30);2,4-5,8-10,13-16,31H,3,6-7,11-12,17H2,1H3,(H,27,28,29);2-13,15H,14H2,1H3,(H,27,28,29);2-13H,14H2,1H3,(H,24,25)(H,26,27,28) |
| InChIKey | RNNVNIQHSBGBIC-UHFFFAOYSA-N |
| XLogP | 14.31 |
| TPSA | 453.81 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 134 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1867.17 |
| LogP ≤ 5 | 14.31 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 34 |
Frequently Asked Questions
What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 160676081) is N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O.CS(=O)(=O)c1cncc(-c2nc(NCC3(O)CCCCC3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4cccnc4)ccn3n2)c1.CS(=O)(=O)c1cncc(-c2nc(NCc3ncc[nH]3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is RNNVNIQHSBGBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S.C25H27N5O3S.C23H19N7O2S.C22H19N7O2S/c1-34-25-21(35(2,32)33)14-18(15-28-25)23-29-24(27-16-19-10-6-7-12-26-19)22-20(11-13-31(22)30-23)17-8-4-3-5-9-17;1-34(32,33)20-14-19(15-26-16-20)23-28-24(27-17-25(31)11-6-3-7-12-25)22-21(10-13-30(22)29-23)18-8-4-2-5-9-18;1-33(31,32)19-11-17(13-25-15-19)22-28-23(27-14-18-6-2-3-9-26-18)21-20(7-10-30(21)29-22)16-5-4-8-24-12-16;1-32(30,31)17-11-16(12-23-13-17)21-27-22(26-14-19-24-8-9-25-19)20-18(7-10-29(20)28-21)15-5-3-2-4-6-15/h3-15H,16H2,1-2H3,(H,27,29,30);2,4-5,8-10,13-16,31H,3,6-7,11-12,17H2,1H3,(H,27,28,29);2-13,15H,14H2,1H3,(H,27,28,29);2-13H,14H2,1H3,(H,24,25)(H,26,27,28).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 1867.17 g/mol, XLogP of 14.31, 25 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]cyclohexan-1-ol;2-(5-methylsulfonyl-3-pyridinyl)-5-pyridin-3-yl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 160676081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160676081 — identifiers, structure, computed properties (public domain)
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