9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C25H27FN6O — CID 129139603

IUPAC9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(CC3(F)CCN(c4cccnc4)CC3)c2n1
InChIInChI=1S/C25H27FN6O/c1-17(2)19-7-3-4-8-20(19)22-28-15-21-23(30-22)32(24(33)29-21)16-25(26)9-12-31(13-10-25)18-6-5-11-27-14-18/h3-8,11,14-15,17H,9-10,12-13,16H2,1-2H3,(H,29,33)
InChIKeyARKAMNUBYNVMSR-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.31
Rot. Bonds5

About 9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139603) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139603
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(CC3(F)CCN(c4cccnc4)CC3)c2n1
InChIInChI=1S/C25H27FN6O/c1-17(2)19-7-3-4-8-20(19)22-28-15-21-23(30-22)32(24(33)29-21)16-25(26)9-12-31(13-10-25)18-6-5-11-27-14-18/h3-8,11,14-15,17H,9-10,12-13,16H2,1-2H3,(H,29,33)
InChIKeyARKAMNUBYNVMSR-UHFFFAOYSA-N
XLogP4.31
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139603) is 9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(CC3(F)CCN(c4cccnc4)CC3)c2n1.
What is the InChIKey of 9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is ARKAMNUBYNVMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-17(2)19-7-3-4-8-20(19)22-28-15-21-23(30-22)32(24(33)29-21)16-25(26)9-12-31(13-10-25)18-6-5-11-27-14-18/h3-8,11,14-15,17H,9-10,12-13,16H2,1-2H3,(H,29,33).
What are the key properties of 9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 446.53 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluoro-1-pyridin-3-ylpiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).