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

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 90358944
tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926
tert-butyl 3-[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 67464003
tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 155348177
tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150678956
tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338
tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 124978162
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909
acetyl chloride;tert-butyl (3R)-3-(2-aminoanilino)piperidine-1-carboxylate;tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 160656647
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 87278624

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).