N-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C98H82N22O4S2 — CID 158016965

IUPACN-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)c1cccc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)c1cccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.Cc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cn1.Cc1cncc(-c2nc(NCc3ncccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C26H22N4O2S.C25H21N5O2S.C24H20N6.C23H19N7/c1-33(31,32)22-14-8-13-21(17-22)25-28-26(27-18-19-9-4-2-5-10-19)24-23(15-16-30(24)29-25)20-11-6-3-7-12-20;1-33(31,32)21-12-7-10-19(16-21)24-28-25(27-17-20-11-5-6-14-26-20)23-22(13-15-30(23)29-24)18-8-3-2-4-9-18;1-17-10-11-19(15-26-17)23-28-24(27-16-20-9-5-6-13-25-20)22-21(12-14-30(22)29-23)18-7-3-2-4-8-18;1-16-12-18(14-24-13-16)22-28-23(27-15-20-25-9-5-10-26-20)21-19(8-11-30(21)29-22)17-6-3-2-4-7-17/h2-17H,18H2,1H3,(H,27,28,29);2-16H,17H2,1H3,(H,27,28,29);2-15H,16H2,1H3,(H,27,28,29);2-14H,15H2,1H3,(H,27,28,29)
InChIKeyFFOZOKRWFCFWFD-UHFFFAOYSA-N
MW1696.02 g/mol
LogP18.50
Rot. Bonds22

About N-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 158016965) has the molecular formula C98H82N22O4S2 and a molecular weight of 1696.02 g/mol. Its IUPAC name is N-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID158016965
Molecular FormulaC98H82N22O4S2
Molecular Weight1696.02 g/mol
Exact Mass1694.63
IUPAC NameN-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)c1cccc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)c1cccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.Cc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cn1.Cc1cncc(-c2nc(NCc3ncccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C26H22N4O2S.C25H21N5O2S.C24H20N6.C23H19N7/c1-33(31,32)22-14-8-13-21(17-22)25-28-26(27-18-19-9-4-2-5-10-19)24-23(15-16-30(24)29-25)20-11-6-3-7-12-20;1-33(31,32)21-12-7-10-19(16-21)24-28-25(27-17-20-11-5-6-14-26-20)23-22(13-15-30(23)29-24)18-8-3-2-4-9-18;1-17-10-11-19(15-26-17)23-28-24(27-16-20-9-5-6-13-25-20)22-21(12-14-30(22)29-23)18-7-3-2-4-8-18;1-16-12-18(14-24-13-16)22-28-23(27-15-20-25-9-5-10-26-20)21-19(8-11-30(21)29-22)17-6-3-2-4-7-17/h2-17H,18H2,1H3,(H,27,28,29);2-16H,17H2,1H3,(H,27,28,29);2-15H,16H2,1H3,(H,27,28,29);2-14H,15H2,1H3,(H,27,28,29)
InChIKeyFFOZOKRWFCFWFD-UHFFFAOYSA-N
XLogP18.50
TPSA314.50 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001696.02
LogP ≤ 518.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Analyze N-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

US10730877, Example 765
CID 138686288
US10730877, Example 778
CID 138686355
US10730877, Example 777
CID 138686506
US10730877, Example 781
CID 138686725
US10730877, Example 764
CID 138686949
US10730877, Example 770
CID 138725459
5-(3-Methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine
CID 53469799
5-(3-Methylsulfonylphenyl)-2-[7-[(2,3,4-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine
CID 71183718
1,2-Bis[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 87416629
1-[3-[4-(3-Fluoropropyl)piperazin-1-yl]phenyl]-2-[3-(4-methylpiperazin-1-yl)phenyl]-1-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 87579512
2-[6-(difluoromethyl)-5-methylsulfonyl-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118123961
5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118124080

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 158016965) is N-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CS(=O)(=O)c1cccc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)c1cccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.Cc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cn1.Cc1cncc(-c2nc(NCc3ncccn3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of N-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is FFOZOKRWFCFWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S.C25H21N5O2S.C24H20N6.C23H19N7/c1-33(31,32)22-14-8-13-21(17-22)25-28-26(27-18-19-9-4-2-5-10-19)24-23(15-16-30(24)29-25)20-11-6-3-7-12-20;1-33(31,32)21-12-7-10-19(16-21)24-28-25(27-17-20-11-5-6-14-26-20)23-22(13-15-30(23)29-24)18-8-3-2-4-9-18;1-17-10-11-19(15-26-17)23-28-24(27-16-20-9-5-6-13-25-20)22-21(12-14-30(22)29-23)18-7-3-2-4-8-18;1-16-12-18(14-24-13-16)22-28-23(27-15-20-25-9-5-10-26-20)21-19(8-11-30(21)29-22)17-6-3-2-4-7-17/h2-17H,18H2,1H3,(H,27,28,29);2-16H,17H2,1H3,(H,27,28,29);2-15H,16H2,1H3,(H,27,28,29);2-14H,15H2,1H3,(H,27,28,29).
What are the key properties of N-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 1696.02 g/mol, XLogP of 18.50, 22 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-methylsulfonylphenyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(6-methyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(3-methylsulfonylphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 158016965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).