ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate

C22H31FN6O2 — CID 169377076

IUPACethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(F)c2N2C(N)=NC(N)=NC23CCCCC3)CC1
InChIInChI=1S/C22H31FN6O2/c1-2-31-19(30)15-9-13-28(14-10-15)17-8-6-7-16(23)18(17)29-21(25)26-20(24)27-22(29)11-4-3-5-12-22/h6-8,15H,2-5,9-14H2,1H3,(H4,24,25,26,27)
InChIKeyDOFKMHYVZHDDGZ-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.71
Rot. Bonds4

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

ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate (PubChem CID 169377076) has the molecular formula C22H31FN6O2 and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate
PubChem CID169377076
Molecular FormulaC22H31FN6O2
Molecular Weight430.53 g/mol
Exact Mass430.25
IUPAC Nameethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(F)c2N2C(N)=NC(N)=NC23CCCCC3)CC1
InChIInChI=1S/C22H31FN6O2/c1-2-31-19(30)15-9-13-28(14-10-15)17-8-6-7-16(23)18(17)29-21(25)26-20(24)27-22(29)11-4-3-5-12-22/h6-8,15H,2-5,9-14H2,1H3,(H4,24,25,26,27)
InChIKeyDOFKMHYVZHDDGZ-UHFFFAOYSA-N
XLogP2.71
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(2,6-difluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373513
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373608
ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate
CID 169354870
ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate
CID 169375810
methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate
CID 141478019
ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate
CID 169363557
5-[2-(cyclopropylamino)-3-methylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375399
4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169374516
5-(2-fluoro-4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373563
1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone
CID 169377769
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
methyl 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methoxyphenyl]acetate
CID 169375587

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate (CID 169377076) is ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cccc(F)c2N2C(N)=NC(N)=NC23CCCCC3)CC1.
What is the InChIKey of ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate?
The InChIKey is DOFKMHYVZHDDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6O2/c1-2-31-19(30)15-9-13-28(14-10-15)17-8-6-7-16(23)18(17)29-21(25)26-20(24)27-22(29)11-4-3-5-12-22/h6-8,15H,2-5,9-14H2,1H3,(H4,24,25,26,27).
What are the key properties of ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate?
ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate is sourced from PubChem (CID 169377076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).