9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C24H30FN5O2 — CID 129139900

IUPAC9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)C(=O)N1CCC(F)(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)CC1
InChIInChI=1S/C24H30FN5O2/c1-15(2)17-7-5-6-8-18(17)20-26-13-19-21(28-20)30(23(32)27-19)14-24(25)9-11-29(12-10-24)22(31)16(3)4/h5-8,13,15-16H,9-12,14H2,1-4H3,(H,27,32)
InChIKeyMEWSEYHQHCSYIE-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.90
Rot. Bonds5

About 9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139900) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139900
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)C(=O)N1CCC(F)(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)CC1
InChIInChI=1S/C24H30FN5O2/c1-15(2)17-7-5-6-8-18(17)20-26-13-19-21(28-20)30(23(32)27-19)14-24(25)9-11-29(12-10-24)22(31)16(3)4/h5-8,13,15-16H,9-12,14H2,1-4H3,(H,27,32)
InChIKeyMEWSEYHQHCSYIE-UHFFFAOYSA-N
XLogP3.90
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139900) is 9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)C(=O)N1CCC(F)(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)CC1.
What is the InChIKey of 9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is MEWSEYHQHCSYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-15(2)17-7-5-6-8-18(17)20-26-13-19-21(28-20)30(23(32)27-19)14-24(25)9-11-29(12-10-24)22(31)16(3)4/h5-8,13,15-16H,9-12,14H2,1-4H3,(H,27,32).
What are the key properties of 9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 439.54 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-fluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).