N-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide

C21H19FN6O3S — CID 121432831

IUPACN-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cc1F
InChIInChI=1S/C21H19FN6O3S/c1-32(29,30)27-18-6-5-13(9-17(18)22)16-11-24-21(28-12-25-26-20(16)28)23-10-14-3-2-4-19-15(14)7-8-31-19/h2-6,9,11-12,27H,7-8,10H2,1H3,(H,23,24)
InChIKeyMCDUVHPSPUQYPE-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.85
Rot. Bonds6

About N-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide

N-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide (PubChem CID 121432831) has the molecular formula C21H19FN6O3S and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide
PubChem CID121432831
Molecular FormulaC21H19FN6O3S
Molecular Weight454.49 g/mol
Exact Mass454.12
IUPAC NameN-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cc1F
InChIInChI=1S/C21H19FN6O3S/c1-32(29,30)27-18-6-5-13(9-17(18)22)16-11-24-21(28-12-25-26-20(16)28)23-10-14-3-2-4-19-15(14)7-8-31-19/h2-6,9,11-12,27H,7-8,10H2,1H3,(H,23,24)
InChIKeyMCDUVHPSPUQYPE-UHFFFAOYSA-N
XLogP2.85
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide (CID 121432831) is N-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cc1F.
What is the InChIKey of N-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is MCDUVHPSPUQYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3S/c1-32(29,30)27-18-6-5-13(9-17(18)22)16-11-24-21(28-12-25-26-20(16)28)23-10-14-3-2-4-19-15(14)7-8-31-19/h2-6,9,11-12,27H,7-8,10H2,1H3,(H,23,24).
What are the key properties of N-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide?
N-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 454.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2,3-dihydro-1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 121432831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).