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

C21H19FN6O3S — CID 121432970

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(S(C)(=O)=O)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H19FN6O3S/c1-12-7-19(32(2,29)30)23-8-14(12)16-10-25-21(28-11-26-27-20(16)28)24-9-15-13-5-6-31-18(13)4-3-17(15)22/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,24,25)
InChIKeyGUCRIBUTILKTSS-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.58
Rot. Bonds5

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432970) has the molecular formula C21H19FN6O3S and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[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-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432970
Molecular FormulaC21H19FN6O3S
Molecular Weight454.49 g/mol
Exact Mass454.12
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(S(C)(=O)=O)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H19FN6O3S/c1-12-7-19(32(2,29)30)23-8-14(12)16-10-25-21(28-11-26-27-20(16)28)24-9-15-13-5-6-31-18(13)4-3-17(15)22/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,24,25)
InChIKeyGUCRIBUTILKTSS-UHFFFAOYSA-N
XLogP2.58
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[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-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432970) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[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-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[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-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1cc(S(C)(=O)=O)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is GUCRIBUTILKTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3S/c1-12-7-19(32(2,29)30)23-8-14(12)16-10-25-21(28-11-26-27-20(16)28)24-9-15-13-5-6-31-18(13)4-3-17(15)22/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,24,25).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 454.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).