(2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane

C26H36FN5O3 — CID 167450310

IUPAC(2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane
SMILESCC.O=C(OC1CC2(C1)CN(Cc1ccccc1)C2)C1CN(c2ncc(OCCF)cn2)CCN1
InChIInChI=1S/C24H30FN5O3.C2H6/c25-6-9-32-20-12-27-23(28-13-20)30-8-7-26-21(15-30)22(31)33-19-10-24(11-19)16-29(17-24)14-18-4-2-1-3-5-18;1-2/h1-5,12-13,19,21,26H,6-11,14-17H2;1-2H3
InChIKeyFZGCLYUREIVJBV-UHFFFAOYSA-N
MW485.60 g/mol
LogP2.84
Rot. Bonds8

About (2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane

(2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane (PubChem CID 167450310) has the molecular formula C26H36FN5O3 and a molecular weight of 485.60 g/mol. Its IUPAC name is (2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane.

Molecular Properties

Compound Name(2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane
PubChem CID167450310
Molecular FormulaC26H36FN5O3
Molecular Weight485.60 g/mol
Exact Mass485.28
IUPAC Name(2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane
SMILESCC.O=C(OC1CC2(C1)CN(Cc1ccccc1)C2)C1CN(c2ncc(OCCF)cn2)CCN1
InChIInChI=1S/C24H30FN5O3.C2H6/c25-6-9-32-20-12-27-23(28-13-20)30-8-7-26-21(15-30)22(31)33-19-10-24(11-19)16-29(17-24)14-18-4-2-1-3-5-18;1-2/h1-5,12-13,19,21,26H,6-11,14-17H2;1-2H3
InChIKeyFZGCLYUREIVJBV-UHFFFAOYSA-N
XLogP2.84
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate
CID 177077746
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) 2-(hydroxymethyl)-6-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 170258242
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 177077748
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704572
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166071517
(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 167450317
(4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid
CID 124674456
ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 58844943
(2S)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
CID 97169312
1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol
CID 146241882
4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 71649668
[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 166704846

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane?
The IUPAC name of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane (CID 167450310) is (2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane.
What is the SMILES notation for (2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane?
The canonical SMILES for (2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane is CC.O=C(OC1CC2(C1)CN(Cc1ccccc1)C2)C1CN(c2ncc(OCCF)cn2)CCN1.
What is the InChIKey of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane?
The InChIKey is FZGCLYUREIVJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O3.C2H6/c25-6-9-32-20-12-27-23(28-13-20)30-8-7-26-21(15-30)22(31)33-19-10-24(11-19)16-29(17-24)14-18-4-2-1-3-5-18;1-2/h1-5,12-13,19,21,26H,6-11,14-17H2;1-2H3.
What are the key properties of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane?
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane has a molecular weight of 485.60 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane is sourced from PubChem (CID 167450310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).