tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate

C24H35FN6O3 — CID 169376280

IUPACtert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2F)CC1
InChIInChI=1S/C24H35FN6O3/c1-23(2,3)34-22(32)30-13-9-17(10-14-30)33-19-8-7-16(15-18(19)25)31-21(27)28-20(26)29-24(31)11-5-4-6-12-24/h7-8,15,17H,4-6,9-14H2,1-3H3,(H4,26,27,28,29)
InChIKeyUKZDYWQNCXJDAG-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate (PubChem CID 169376280) has the molecular formula C24H35FN6O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate
PubChem CID169376280
Molecular FormulaC24H35FN6O3
Molecular Weight474.58 g/mol
Exact Mass474.28
IUPAC Nametert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2F)CC1
InChIInChI=1S/C24H35FN6O3/c1-23(2,3)34-22(32)30-13-9-17(10-14-30)33-19-8-7-16(15-18(19)25)31-21(27)28-20(26)29-24(31)11-5-4-6-12-24/h7-8,15,17H,4-6,9-14H2,1-3H3,(H4,26,27,28,29)
InChIKeyUKZDYWQNCXJDAG-UHFFFAOYSA-N
XLogP3.71
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluoro-N-methylanilino]piperidine-1-carboxylate
CID 169375417
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-fluorophenoxy]piperidine-1-carboxylate
CID 168548297
tert-butyl 4-[2-fluoro-4-[(5R)-5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]piperidine-1-carboxylate
CID 87941318
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl 4-(4-amino-2-propan-2-ylphenoxy)piperidine-1-carboxylate
CID 18542592
tert-butyl 4-[2-(acetyloxymethyl)-4-fluorophenoxy]piperidine-1-carboxylate
CID 67528811
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
CID 169353985
tert-butyl 4-[(6-hydroxy-2-methyl-1H-benzimidazol-5-yl)oxy]piperidine-1-carboxylate
CID 22100795
tert-butyl 3-[2-fluoro-4-(furan-2-yl)phenoxy]pyrrolidine-1-carboxylate
CID 168526679
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate (CID 169376280) is tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate?
The InChIKey is UKZDYWQNCXJDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN6O3/c1-23(2,3)34-22(32)30-13-9-17(10-14-30)33-19-8-7-16(15-18(19)25)31-21(27)28-20(26)29-24(31)11-5-4-6-12-24/h7-8,15,17H,4-6,9-14H2,1-3H3,(H4,26,27,28,29).
What are the key properties of tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 169376280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).