5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine

C69H59N21O7S3 — CID 159048202

IUPAC5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine
SMILESNCc1ccccn1.NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)c1cncc(-c2nn3ccc(-c4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/2C23H19N7O2S.C17H13N5O3S.C6H8N2/c2*24-33(31,32)19-12-17(13-25-15-19)22-28-23(27-14-18-8-4-5-10-26-18)21-20(9-11-30(21)29-22)16-6-2-1-3-7-16;18-26(24,25)13-8-12(9-19-10-13)16-20-17(23)15-14(6-7-22(15)21-16)11-4-2-1-3-5-11;7-5-6-3-1-2-4-8-6/h2*1-13,15H,14H2,(H2,24,31,32)(H,27,28,29);1-10H,(H2,18,24,25)(H,20,21,23);1-4H,5,7H2
InChIKeyJWXPTHLAFWDDHE-UHFFFAOYSA-N
MW1390.57 g/mol
LogP8.16
Rot. Bonds16

About 5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine

5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine (PubChem CID 159048202) has the molecular formula C69H59N21O7S3 and a molecular weight of 1390.57 g/mol. Its IUPAC name is 5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine.

Molecular Properties

Compound Name5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine
PubChem CID159048202
Molecular FormulaC69H59N21O7S3
Molecular Weight1390.57 g/mol
Exact Mass1389.41
IUPAC Name5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine
SMILESNCc1ccccn1.NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)c1cncc(-c2nn3ccc(-c4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/2C23H19N7O2S.C17H13N5O3S.C6H8N2/c2*24-33(31,32)19-12-17(13-25-15-19)22-28-23(27-14-18-8-4-5-10-26-18)21-20(9-11-30(21)29-22)16-6-2-1-3-7-16;18-26(24,25)13-8-12(9-19-10-13)16-20-17(23)15-14(6-7-22(15)21-16)11-4-2-1-3-5-11;7-5-6-3-1-2-4-8-6/h2*1-13,15H,14H2,(H2,24,31,32)(H,27,28,29);1-10H,(H2,18,24,25)(H,20,21,23);1-4H,5,7H2
InChIKeyJWXPTHLAFWDDHE-UHFFFAOYSA-N
XLogP8.16
TPSA418.44 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001390.57
LogP ≤ 58.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze 5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine?
The IUPAC name of 5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine (CID 159048202) is 5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine.
What is the SMILES notation for 5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine?
The canonical SMILES for 5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine is NCc1ccccn1.NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)c1cncc(-c2nn3ccc(-c4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine?
The InChIKey is JWXPTHLAFWDDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H19N7O2S.C17H13N5O3S.C6H8N2/c2*24-33(31,32)19-12-17(13-25-15-19)22-28-23(27-14-18-8-4-5-10-26-18)21-20(9-11-30(21)29-22)16-6-2-1-3-7-16;18-26(24,25)13-8-12(9-19-10-13)16-20-17(23)15-14(6-7-22(15)21-16)11-4-2-1-3-5-11;7-5-6-3-1-2-4-8-6/h2*1-13,15H,14H2,(H2,24,31,32)(H,27,28,29);1-10H,(H2,18,24,25)(H,20,21,23);1-4H,5,7H2.
What are the key properties of 5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine?
5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine has a molecular weight of 1390.57 g/mol, XLogP of 8.16, 16 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxo-5-phenyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide);pyridin-2-ylmethanamine is sourced from PubChem (CID 159048202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).