2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C22H18N6O2S2 — CID 118124011

IUPAC2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cs1
InChIInChI=1S/C22H18N6O2S2/c1-32(29,30)22-25-18(14-31-22)20-26-21(24-13-16-9-5-6-11-23-16)19-17(10-12-28(19)27-20)15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,24,26,27)
InChIKeyCOKDWVKQRDGRLB-UHFFFAOYSA-N
MW462.56 g/mol
LogP3.93
Rot. Bonds6

About 2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118124011) has the molecular formula C22H18N6O2S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118124011
Molecular FormulaC22H18N6O2S2
Molecular Weight462.56 g/mol
Exact Mass462.09
IUPAC Name2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cs1
InChIInChI=1S/C22H18N6O2S2/c1-32(29,30)22-25-18(14-31-22)20-26-21(24-13-16-9-5-6-11-23-16)19-17(10-12-28(19)27-20)15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,24,26,27)
InChIKeyCOKDWVKQRDGRLB-UHFFFAOYSA-N
XLogP3.93
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118124011) is 2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CS(=O)(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cs1.
What is the InChIKey of 2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is COKDWVKQRDGRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S2/c1-32(29,30)22-25-18(14-31-22)20-26-21(24-13-16-9-5-6-11-23-16)19-17(10-12-28(19)27-20)15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,24,26,27).
What are the key properties of 2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 462.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonyl-1,3-thiazol-4-yl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118124011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).