N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C17H26F3N5O5S — CID 155826221

IUPACN-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(N2CC3(C2)OCCC3CCNS(C)(=O)=O)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O3S.C2HF3O2/c1-19(2)13-8-14(17-11-16-13)20-9-15(10-20)12(5-7-23-15)4-6-18-24(3,21)22;3-2(4,5)1(6)7/h8,11-12,18H,4-7,9-10H2,1-3H3;(H,6,7)
InChIKeyYVXGMYPKYNEKIP-UHFFFAOYSA-N
MW469.49 g/mol
LogP0.71
Rot. Bonds6

About N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155826221) has the molecular formula C17H26F3N5O5S and a molecular weight of 469.49 g/mol. Its IUPAC name is N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155826221
Molecular FormulaC17H26F3N5O5S
Molecular Weight469.49 g/mol
Exact Mass469.16
IUPAC NameN-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(N2CC3(C2)OCCC3CCNS(C)(=O)=O)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O3S.C2HF3O2/c1-19(2)13-8-14(17-11-16-13)20-9-15(10-20)12(5-7-23-15)4-6-18-24(3,21)22;3-2(4,5)1(6)7/h8,11-12,18H,4-7,9-10H2,1-3H3;(H,6,7)
InChIKeyYVXGMYPKYNEKIP-UHFFFAOYSA-N
XLogP0.71
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826160
N-[[(1S,3aR,7aR)-5-methylsulfonyl-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 155826902
N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826963
N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155832696
N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155833007
N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155834164
N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155836472
N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155839361
N-[[(1R,3aR,7aR)-5-methylsulfonyl-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 155840827
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
N-[[(3S,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155843086
N-[[(3R,3aS,6aS)-5-[6-(dimethylamino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155843105

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CN(C)c1cc(N2CC3(C2)OCCC3CCNS(C)(=O)=O)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YVXGMYPKYNEKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3S.C2HF3O2/c1-19(2)13-8-14(17-11-16-13)20-9-15(10-20)12(5-7-23-15)4-6-18-24(3,21)22;3-2(4,5)1(6)7/h8,11-12,18H,4-7,9-10H2,1-3H3;(H,6,7).
What are the key properties of N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 469.49 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).