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

C19H16FN7O2 — CID 121433005

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCOc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C19H16FN7O2/c1-28-19-23-6-11(7-24-19)13-8-21-18(27-10-25-26-17(13)27)22-9-14-12-4-5-29-16(12)3-2-15(14)20/h2-3,6-8,10H,4-5,9H2,1H3,(H,21,22)
InChIKeyHMTITUFTVCNPRK-UHFFFAOYSA-N
MW393.38 g/mol
LogP2.28
Rot. Bonds5

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121433005) has the molecular formula C19H16FN7O2 and a molecular weight of 393.38 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121433005
Molecular FormulaC19H16FN7O2
Molecular Weight393.38 g/mol
Exact Mass393.13
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCOc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C19H16FN7O2/c1-28-19-23-6-11(7-24-19)13-8-21-18(27-10-25-26-17(13)27)22-9-14-12-4-5-29-16(12)3-2-15(14)20/h2-3,6-8,10H,4-5,9H2,1H3,(H,21,22)
InChIKeyHMTITUFTVCNPRK-UHFFFAOYSA-N
XLogP2.28
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121433005) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is COc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is HMTITUFTVCNPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN7O2/c1-28-19-23-6-11(7-24-19)13-8-21-18(27-10-25-26-17(13)27)22-9-14-12-4-5-29-16(12)3-2-15(14)20/h2-3,6-8,10H,4-5,9H2,1H3,(H,21,22).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 393.38 g/mol, XLogP of 2.28, 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-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121433005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).