6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole

C17H16FN7O — CID 154853693

IUPAC6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole
SMILESCn1cnc2c(N3CCN(c4nc5ccc(F)cc5o4)CC3)ncnc21
InChIInChI=1S/C17H16FN7O/c1-23-10-21-14-15(23)19-9-20-16(14)24-4-6-25(7-5-24)17-22-12-3-2-11(18)8-13(12)26-17/h2-3,8-10H,4-7H2,1H3
InChIKeyGHVGPQXQDMRSCS-UHFFFAOYSA-N
MW353.36 g/mol
LogP1.97
Rot. Bonds2

About 6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole

6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole (PubChem CID 154853693) has the molecular formula C17H16FN7O and a molecular weight of 353.36 g/mol. Its IUPAC name is 6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole
PubChem CID154853693
Molecular FormulaC17H16FN7O
Molecular Weight353.36 g/mol
Exact Mass353.14
IUPAC Name6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole
SMILESCn1cnc2c(N3CCN(c4nc5ccc(F)cc5o4)CC3)ncnc21
InChIInChI=1S/C17H16FN7O/c1-23-10-21-14-15(23)19-9-20-16(14)24-4-6-25(7-5-24)17-22-12-3-2-11(18)8-13(12)26-17/h2-3,8-10H,4-7H2,1H3
InChIKeyGHVGPQXQDMRSCS-UHFFFAOYSA-N
XLogP1.97
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-fluoro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
CID 175649082
6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzoxazole
CID 163357218
6-fluoro-2-(4-methylidenepiperidin-1-yl)-1,3-benzoxazole
CID 172901646
6-(azetidin-1-yl)-9-methylpurine
CID 147079717
9-methyl-6-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]purine
CID 171999134
7-methyl-6-[4-(9-methylpurin-6-yl)piperazin-1-yl]purine
CID 154853679
5-fluoro-2-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole
CID 133487290
4-[4-(9-methylpurin-6-yl)piperazin-1-yl]quinazoline
CID 154853696
6-fluoro-2-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzoxazole
CID 126934201
2-[4-(2,3-dimethylimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzoxazole
CID 163348839
7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one
CID 154581294
2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 155981223

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole (CID 154853693) is 6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole is Cn1cnc2c(N3CCN(c4nc5ccc(F)cc5o4)CC3)ncnc21.
What is the InChIKey of 6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole?
The InChIKey is GHVGPQXQDMRSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7O/c1-23-10-21-14-15(23)19-9-20-16(14)24-4-6-25(7-5-24)17-22-12-3-2-11(18)8-13(12)26-17/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole?
6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole has a molecular weight of 353.36 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-(9-methylpurin-6-yl)piperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 154853693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).