5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C20H17FN6O2 — CID 164620688

IUPAC5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2c(=O)[nH]nc12
InChIInChI=1S/C20H17FN6O2/c1-11-12(3-2-7-22-11)15-10-24-19(27-18(15)25-26-20(27)28)23-9-14-13-6-8-29-17(13)5-4-16(14)21/h2-5,7,10H,6,8-9H2,1H3,(H,23,24)(H,26,28)
InChIKeyPJZMRPGTHQONJE-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.47
Rot. Bonds4

About 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 164620688) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID164620688
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2c(=O)[nH]nc12
InChIInChI=1S/C20H17FN6O2/c1-11-12(3-2-7-22-11)15-10-24-19(27-18(15)25-26-20(27)28)23-9-14-13-6-8-29-17(13)5-4-16(14)21/h2-5,7,10H,6,8-9H2,1H3,(H,23,24)(H,26,28)
InChIKeyPJZMRPGTHQONJE-UHFFFAOYSA-N
XLogP2.47
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 164620688) is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2c(=O)[nH]nc12.
What is the InChIKey of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is PJZMRPGTHQONJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-11-12(3-2-7-22-11)15-10-24-19(27-18(15)25-26-20(27)28)23-9-14-13-6-8-29-17(13)5-4-16(14)21/h2-5,7,10H,6,8-9H2,1H3,(H,23,24)(H,26,28).
What are the key properties of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 392.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 164620688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).