ethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide

C46H50N16O5S2 — CID 144706558

IUPACethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide
SMILESCC.N/C(=N\C(=N\CCN1CCOCC1)c1[nH]ccc1-c1ccccc1)c1cncc(S(N)(=O)=O)c1.NS(=O)(=O)c1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4)ccn3n2)n1
InChIInChI=1S/C23H27N7O3S.C21H17N9O2S.C2H6/c24-22(18-14-19(16-26-15-18)34(25,31)32)29-23(28-8-9-30-10-12-33-13-11-30)21-20(6-7-27-21)17-4-2-1-3-5-17;22-33(31,32)18-13-24-12-17(27-18)20-28-21(26-11-15-10-23-7-8-25-15)19-16(6-9-30(19)29-20)14-4-2-1-3-5-14;1-2/h1-7,14-16,27H,8-13H2,(H2,24,28,29)(H2,25,31,32);1-10,12-13H,11H2,(H2,22,31,32)(H,26,28,29);1-2H3
InChIKeyDMRQJKIDPKTRET-UHFFFAOYSA-N
MW971.15 g/mol
LogP4.14
Rot. Bonds13

About ethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide

ethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide (PubChem CID 144706558) has the molecular formula C46H50N16O5S2 and a molecular weight of 971.15 g/mol. Its IUPAC name is ethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide.

Molecular Properties

Compound Nameethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide
PubChem CID144706558
Molecular FormulaC46H50N16O5S2
Molecular Weight971.15 g/mol
Exact Mass970.36
IUPAC Nameethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide
SMILESCC.N/C(=N\C(=N\CCN1CCOCC1)c1[nH]ccc1-c1ccccc1)c1cncc(S(N)(=O)=O)c1.NS(=O)(=O)c1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4)ccn3n2)n1
InChIInChI=1S/C23H27N7O3S.C21H17N9O2S.C2H6/c24-22(18-14-19(16-26-15-18)34(25,31)32)29-23(28-8-9-30-10-12-33-13-11-30)21-20(6-7-27-21)17-4-2-1-3-5-17;22-33(31,32)18-13-24-12-17(27-18)20-28-21(26-11-15-10-23-7-8-25-15)19-16(6-9-30(19)29-20)14-4-2-1-3-5-14;1-2/h1-7,14-16,27H,8-13H2,(H2,24,28,29)(H2,25,31,32);1-10,12-13H,11H2,(H2,22,31,32)(H,26,28,29);1-2H3
InChIKeyDMRQJKIDPKTRET-UHFFFAOYSA-N
XLogP4.14
TPSA305.99 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.15
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide with MolForge

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Related Compounds

5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 90395165
5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-sulfonamide
CID 90386122
1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanone
CID 118124012
5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 90386121
6-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyrazine-2-sulfonamide
CID 51029627
2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118124133
N-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide
CID 78324895
N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide
CID 78321471
4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid
CID 90395143
ethyl 2-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]sulfanylamino]acetate
CID 144706569
4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide
CID 90395144
5-phenyl-2-(1H-pyrazol-5-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 90395153

Frequently Asked Questions

What is the IUPAC name of ethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide?
The IUPAC name of ethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide (CID 144706558) is ethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide.
What is the SMILES notation for ethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide?
The canonical SMILES for ethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide is CC.N/C(=N\C(=N\CCN1CCOCC1)c1[nH]ccc1-c1ccccc1)c1cncc(S(N)(=O)=O)c1.NS(=O)(=O)c1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4)ccn3n2)n1.
What is the InChIKey of ethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide?
The InChIKey is DMRQJKIDPKTRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S.C21H17N9O2S.C2H6/c24-22(18-14-19(16-26-15-18)34(25,31)32)29-23(28-8-9-30-10-12-33-13-11-30)21-20(6-7-27-21)17-4-2-1-3-5-17;22-33(31,32)18-13-24-12-17(27-18)20-28-21(26-11-15-10-23-7-8-25-15)19-16(6-9-30(19)29-20)14-4-2-1-3-5-14;1-2/h1-7,14-16,27H,8-13H2,(H2,24,28,29)(H2,25,31,32);1-10,12-13H,11H2,(H2,22,31,32)(H,26,28,29);1-2H3.
What are the key properties of ethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide?
ethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide has a molecular weight of 971.15 g/mol, XLogP of 4.14, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[N-(2-morpholin-4-ylethyl)-C-(3-phenyl-1H-pyrrol-2-yl)carbonimidoyl]-5-sulfamoylpyridine-3-carboximidamide;6-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide is sourced from PubChem (CID 144706558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).