tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate

C25H32FN5O3 — CID 129139669

IUPACtert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(CC3(F)CCN(C(=O)OC(C)(C)C)CC3)c2n1
InChIInChI=1S/C25H32FN5O3/c1-16(2)17-8-6-7-9-18(17)20-27-14-19-21(29-20)31(22(32)28-19)15-25(26)10-12-30(13-11-25)23(33)34-24(3,4)5/h6-9,14,16H,10-13,15H2,1-5H3,(H,28,32)
InChIKeyJPBHONRJTISVOF-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate (PubChem CID 129139669) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate
PubChem CID129139669
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC Nametert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(CC3(F)CCN(C(=O)OC(C)(C)C)CC3)c2n1
InChIInChI=1S/C25H32FN5O3/c1-16(2)17-8-6-7-9-18(17)20-27-14-19-21(29-20)31(22(32)28-19)15-25(26)10-12-30(13-11-25)23(33)34-24(3,4)5/h6-9,14,16H,10-13,15H2,1-5H3,(H,28,32)
InChIKeyJPBHONRJTISVOF-UHFFFAOYSA-N
XLogP4.65
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate (CID 129139669) is tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(CC3(F)CCN(C(=O)OC(C)(C)C)CC3)c2n1.
What is the InChIKey of tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate?
The InChIKey is JPBHONRJTISVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-16(2)17-8-6-7-9-18(17)20-27-14-19-21(29-20)31(22(32)28-19)15-25(26)10-12-30(13-11-25)23(33)34-24(3,4)5/h6-9,14,16H,10-13,15H2,1-5H3,(H,28,32).
What are the key properties of tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 129139669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).