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

C25H38FN7O2 — CID 169375417

IUPACtert-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
SMILESCN(c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H38FN7O2/c1-24(2,3)35-23(34)32-14-10-17(11-15-32)31(4)20-9-8-18(16-19(20)26)33-22(28)29-21(27)30-25(33)12-6-5-7-13-25/h8-9,16-17H,5-7,10-15H2,1-4H3,(H4,27,28,29,30)
InChIKeyXHADOAUTIDPCLW-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.77
Rot. Bonds3

About 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

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 (PubChem CID 169375417) has the molecular formula C25H38FN7O2 and a molecular weight of 487.62 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-fluoro-N-methylanilino]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-fluoro-N-methylanilino]piperidine-1-carboxylate
PubChem CID169375417
Molecular FormulaC25H38FN7O2
Molecular Weight487.62 g/mol
Exact Mass487.31
IUPAC Nametert-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
SMILESCN(c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H38FN7O2/c1-24(2,3)35-23(34)32-14-10-17(11-15-32)31(4)20-9-8-18(16-19(20)26)33-22(28)29-21(27)30-25(33)12-6-5-7-13-25/h8-9,16-17H,5-7,10-15H2,1-4H3,(H4,27,28,29,30)
InChIKeyXHADOAUTIDPCLW-UHFFFAOYSA-N
XLogP3.77
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.77
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-fluoro-N-methylanilino]piperidine-1-carboxylate with MolForge

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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-fluoro-N-methylanilino]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-fluoro-N-methylanilino]piperidine-1-carboxylate (CID 169375417) is 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.
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-fluoro-N-methylanilino]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-fluoro-N-methylanilino]piperidine-1-carboxylate is CN(c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1F)C1CCN(C(=O)OC(C)(C)C)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-fluoro-N-methylanilino]piperidine-1-carboxylate?
The InChIKey is XHADOAUTIDPCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN7O2/c1-24(2,3)35-23(34)32-14-10-17(11-15-32)31(4)20-9-8-18(16-19(20)26)33-22(28)29-21(27)30-25(33)12-6-5-7-13-25/h8-9,16-17H,5-7,10-15H2,1-4H3,(H4,27,28,29,30).
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-fluoro-N-methylanilino]piperidine-1-carboxylate?
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 has a molecular weight of 487.62 g/mol, XLogP of 3.77, 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-fluoro-N-methylanilino]piperidine-1-carboxylate is sourced from PubChem (CID 169375417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).