2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C102H95N25O6S3 — CID 161323633

IUPAC2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)S(=O)(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.CCCCS(=O)(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.CCS(=O)(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.c1ccc(-c2ccn3nc(-c4cn[nH]c4)nc(NCc4ccccn4)c23)cc1
InChIInChI=1S/C28H28N6O2S.C27H26N6O2S.C26H24N6O2S.C21H17N7/c1-2-3-15-37(35,36)20-21-16-23(18-29-17-21)27-32-28(31-19-24-11-7-8-13-30-24)26-25(12-14-34(26)33-27)22-9-5-4-6-10-22;1-19(2)36(34,35)18-20-14-22(16-28-15-20)26-31-27(30-17-23-10-6-7-12-29-23)25-24(11-13-33(25)32-26)21-8-4-3-5-9-21;1-2-35(33,34)18-19-14-21(16-27-15-19)25-30-26(29-17-22-10-6-7-12-28-22)24-23(11-13-32(24)31-25)20-8-4-3-5-9-20;1-2-6-15(7-3-1)18-9-11-28-19(18)21(23-14-17-8-4-5-10-22-17)26-20(27-28)16-12-24-25-13-16/h4-14,16-18H,2-3,15,19-20H2,1H3,(H,31,32,33);3-16,19H,17-18H2,1-2H3,(H,30,31,32);3-16H,2,17-18H2,1H3,(H,29,30,31);1-13H,14H2,(H,24,25)(H,23,26,27)
InChIKeyVKMBQEUDFHCYCQ-UHFFFAOYSA-N
MW1863.25 g/mol
LogP18.16
Rot. Bonds31

About 2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 161323633) has the molecular formula C102H95N25O6S3 and a molecular weight of 1863.25 g/mol. Its IUPAC name is 2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID161323633
Molecular FormulaC102H95N25O6S3
Molecular Weight1863.25 g/mol
Exact Mass1861.71
IUPAC Name2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)S(=O)(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.CCCCS(=O)(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.CCS(=O)(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.c1ccc(-c2ccn3nc(-c4cn[nH]c4)nc(NCc4ccccn4)c23)cc1
InChIInChI=1S/C28H28N6O2S.C27H26N6O2S.C26H24N6O2S.C21H17N7/c1-2-3-15-37(35,36)20-21-16-23(18-29-17-21)27-32-28(31-19-24-11-7-8-13-30-24)26-25(12-14-34(26)33-27)22-9-5-4-6-10-22;1-19(2)36(34,35)18-20-14-22(16-28-15-20)26-31-27(30-17-23-10-6-7-12-29-23)25-24(11-13-33(25)32-26)21-8-4-3-5-9-21;1-2-35(33,34)18-19-14-21(16-27-15-19)25-30-26(29-17-22-10-6-7-12-28-22)24-23(11-13-32(24)31-25)20-8-4-3-5-9-20;1-2-6-15(7-3-1)18-9-11-28-19(18)21(23-14-17-8-4-5-10-22-17)26-20(27-28)16-12-24-25-13-16/h4-14,16-18H,2-3,15,19-20H2,1H3,(H,31,32,33);3-16,19H,17-18H2,1-2H3,(H,30,31,32);3-16H,2,17-18H2,1H3,(H,29,30,31);1-13H,14H2,(H,24,25)(H,23,26,27)
InChIKeyVKMBQEUDFHCYCQ-UHFFFAOYSA-N
XLogP18.16
TPSA390.21 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds31
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001863.25
LogP ≤ 518.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Analyze 2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

US10544143, Example 552
CID 138686343
US10544143, Example 464
CID 138686396
US10544143, Example 147
CID 138686761
US10730877, Example 765
CID 138686288
US10730877, Example 778
CID 138686355
US10730877, Example 777
CID 138686506
US10544143, Example 465
CID 138686567
US10544143, Example 382
CID 138686611
US10544143, Example 556
CID 138686650
US10544143, Example 1043
CID 138686696
US10730877, Example 781
CID 138686725
US10730877, Example 764
CID 138686949

Frequently Asked Questions

What is the IUPAC name of 2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 161323633) is 2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(C)S(=O)(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.CCCCS(=O)(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.CCS(=O)(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.c1ccc(-c2ccn3nc(-c4cn[nH]c4)nc(NCc4ccccn4)c23)cc1.
What is the InChIKey of 2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VKMBQEUDFHCYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S.C27H26N6O2S.C26H24N6O2S.C21H17N7/c1-2-3-15-37(35,36)20-21-16-23(18-29-17-21)27-32-28(31-19-24-11-7-8-13-30-24)26-25(12-14-34(26)33-27)22-9-5-4-6-10-22;1-19(2)36(34,35)18-20-14-22(16-28-15-20)26-31-27(30-17-23-10-6-7-12-29-23)25-24(11-13-33(25)32-26)21-8-4-3-5-9-21;1-2-35(33,34)18-19-14-21(16-27-15-19)25-30-26(29-17-22-10-6-7-12-28-22)24-23(11-13-32(24)31-25)20-8-4-3-5-9-20;1-2-6-15(7-3-1)18-9-11-28-19(18)21(23-14-17-8-4-5-10-22-17)26-20(27-28)16-12-24-25-13-16/h4-14,16-18H,2-3,15,19-20H2,1H3,(H,31,32,33);3-16,19H,17-18H2,1-2H3,(H,30,31,32);3-16H,2,17-18H2,1H3,(H,29,30,31);1-13H,14H2,(H,24,25)(H,23,26,27).
What are the key properties of 2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 1863.25 g/mol, XLogP of 18.16, 31 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(butylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[5-(ethylsulfonylmethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-[5-(propan-2-ylsulfonylmethyl)-3-pyridinyl]-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 161323633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).