N-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H25F3N4O5S — CID 155842825

IUPACN-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CC2(C1)OCCC2CCNc1ncc(C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3S.C2HF3O2/c1-3-23(20,21)19-10-15(11-19)13(5-7-22-15)4-6-16-14-17-8-12(2)9-18-14;3-2(4,5)1(6)7/h8-9,13H,3-7,10-11H2,1-2H3,(H,16,17,18);(H,6,7)
InChIKeyLYGLCMDESFYMGQ-UHFFFAOYSA-N
MW454.47 g/mol
LogP1.66
Rot. Bonds6

About N-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155842825) has the molecular formula C17H25F3N4O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155842825
Molecular FormulaC17H25F3N4O5S
Molecular Weight454.47 g/mol
Exact Mass454.15
IUPAC NameN-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CC2(C1)OCCC2CCNc1ncc(C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3S.C2HF3O2/c1-3-23(20,21)19-10-15(11-19)13(5-7-22-15)4-6-16-14-17-8-12(2)9-18-14;3-2(4,5)1(6)7/h8-9,13H,3-7,10-11H2,1-2H3,(H,16,17,18);(H,6,7)
InChIKeyLYGLCMDESFYMGQ-UHFFFAOYSA-N
XLogP1.66
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(8R)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide
CID 124779559
N-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide
CID 124779560
N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide
CID 131642551
N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide
CID 133141827
N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826221
N-[[(1S,3aR,7aR)-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155827582
9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155828430
9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155829390
[8-[2-[(5-Methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830606
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155831132
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155832215
N-[[(1S,3aR,7aR)-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155832349

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 155842825) is N-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CC2(C1)OCCC2CCNc1ncc(C)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is LYGLCMDESFYMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3S.C2HF3O2/c1-3-23(20,21)19-10-15(11-19)13(5-7-22-15)4-6-16-14-17-8-12(2)9-18-14;3-2(4,5)1(6)7/h8-9,13H,3-7,10-11H2,1-2H3,(H,16,17,18);(H,6,7).
What are the key properties of N-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 454.47 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).