N-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide

C16H20N8O3S — CID 122184946

IUPACN-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
InChIInChI=1S/C16H20N8O3S/c1-28(25,26)20-10-12-2-3-13-15(23-4-6-27-7-5-23)21-14(22-24(12)13)11-8-18-16(17)19-9-11/h2-3,8-9,20H,4-7,10H2,1H3,(H2,17,18,19)
InChIKeyCGPYQTDBFNQICQ-UHFFFAOYSA-N
MW404.46 g/mol
LogP-0.35
Rot. Bonds5

About N-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide

N-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide (PubChem CID 122184946) has the molecular formula C16H20N8O3S and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide
PubChem CID122184946
Molecular FormulaC16H20N8O3S
Molecular Weight404.46 g/mol
Exact Mass404.14
IUPAC NameN-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12
InChIInChI=1S/C16H20N8O3S/c1-28(25,26)20-10-12-2-3-13-15(23-4-6-27-7-5-23)21-14(22-24(12)13)11-8-18-16(17)19-9-11/h2-3,8-9,20H,4-7,10H2,1H3,(H2,17,18,19)
InChIKeyCGPYQTDBFNQICQ-UHFFFAOYSA-N
XLogP-0.35
TPSA140.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide (CID 122184946) is N-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nn12.
What is the InChIKey of N-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide?
The InChIKey is CGPYQTDBFNQICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O3S/c1-28(25,26)20-10-12-2-3-13-15(23-4-6-27-7-5-23)21-14(22-24(12)13)11-8-18-16(17)19-9-11/h2-3,8-9,20H,4-7,10H2,1H3,(H2,17,18,19).
What are the key properties of N-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide?
N-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide has a molecular weight of 404.46 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 122184946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).