N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C21H23FN6O2S — CID 155030889

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCS(=O)N1CCC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C21H23FN6O2S/c1-31(29)27-8-2-3-14(6-9-27)16-11-23-21(28-13-25-26-20(16)28)24-12-17-15-7-10-30-19(15)5-4-18(17)22/h3-5,11,13H,2,6-10,12H2,1H3,(H,23,24)
InChIKeyHMCDONBCZRHIKM-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.58
Rot. Bonds5

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 155030889) has the molecular formula C21H23FN6O2S and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID155030889
Molecular FormulaC21H23FN6O2S
Molecular Weight442.52 g/mol
Exact Mass442.16
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCS(=O)N1CCC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C21H23FN6O2S/c1-31(29)27-8-2-3-14(6-9-27)16-11-23-21(28-13-25-26-20(16)28)24-12-17-15-7-10-30-19(15)5-4-18(17)22/h3-5,11,13H,2,6-10,12H2,1H3,(H,23,24)
InChIKeyHMCDONBCZRHIKM-UHFFFAOYSA-N
XLogP2.58
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 155030889) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CS(=O)N1CCC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is HMCDONBCZRHIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2S/c1-31(29)27-8-2-3-14(6-9-27)16-11-23-21(28-13-25-26-20(16)28)24-12-17-15-7-10-30-19(15)5-4-18(17)22/h3-5,11,13H,2,6-10,12H2,1H3,(H,23,24).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 442.52 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfinyl-2,3,6,7-tetrahydroazepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 155030889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).