tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate

C21H25FN6O3 — CID 118620629

IUPACtert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc(Nc4ccc(F)cc4)nc32)C1
InChIInChI=1S/C21H25FN6O3/c1-21(2,3)31-20(30)27-10-4-5-15(12-27)28-17-16(25-19(28)29)11-23-18(26-17)24-14-8-6-13(22)7-9-14/h6-9,11,15H,4-5,10,12H2,1-3H3,(H,25,29)(H,23,24,26)/t15-/m1/s1
InChIKeyOMAOZJYKHHOVLW-OAHLLOKOSA-N
MW428.47 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate (PubChem CID 118620629) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
PubChem CID118620629
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Nametert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc(Nc4ccc(F)cc4)nc32)C1
InChIInChI=1S/C21H25FN6O3/c1-21(2,3)31-20(30)27-10-4-5-15(12-27)28-17-16(25-19(28)29)11-23-18(26-17)24-14-8-6-13(22)7-9-14/h6-9,11,15H,4-5,10,12H2,1-3H3,(H,25,29)(H,23,24,26)/t15-/m1/s1
InChIKeyOMAOZJYKHHOVLW-OAHLLOKOSA-N
XLogP3.57
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate (CID 118620629) is tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc(Nc4ccc(F)cc4)nc32)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate?
The InChIKey is OMAOZJYKHHOVLW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-21(2,3)31-20(30)27-10-4-5-15(12-27)28-17-16(25-19(28)29)11-23-18(26-17)24-14-8-6-13(22)7-9-14/h6-9,11,15H,4-5,10,12H2,1-3H3,(H,25,29)(H,23,24,26)/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118620629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).