7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one

C20H20FN7O — CID 154581294

IUPAC7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one
SMILESCn1cnc2c(N3CCC(Cn4cnc5cc(F)ccc5c4=O)CC3)ncnc21
InChIInChI=1S/C20H20FN7O/c1-26-11-25-17-18(26)22-10-23-19(17)27-6-4-13(5-7-27)9-28-12-24-16-8-14(21)2-3-15(16)20(28)29/h2-3,8,10-13H,4-7,9H2,1H3
InChIKeyQREKHEKWEWLCTJ-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.13
Rot. Bonds3

About 7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one

7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one (PubChem CID 154581294) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is 7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one
PubChem CID154581294
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one
SMILESCn1cnc2c(N3CCC(Cn4cnc5cc(F)ccc5c4=O)CC3)ncnc21
InChIInChI=1S/C20H20FN7O/c1-26-11-25-17-18(26)22-10-23-19(17)27-6-4-13(5-7-27)9-28-12-24-16-8-14(21)2-3-15(16)20(28)29/h2-3,8,10-13H,4-7,9H2,1H3
InChIKeyQREKHEKWEWLCTJ-UHFFFAOYSA-N
XLogP2.13
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one (CID 154581294) is 7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one is Cn1cnc2c(N3CCC(Cn4cnc5cc(F)ccc5c4=O)CC3)ncnc21.
What is the InChIKey of 7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one?
The InChIKey is QREKHEKWEWLCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O/c1-26-11-25-17-18(26)22-10-23-19(17)27-6-4-13(5-7-27)9-28-12-24-16-8-14(21)2-3-15(16)20(28)29/h2-3,8,10-13H,4-7,9H2,1H3.
What are the key properties of 7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one?
7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one has a molecular weight of 393.43 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[[1-(9-methylpurin-6-yl)piperidin-4-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 154581294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).