N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C18H28F3N5O5S — CID 155836472

IUPACN-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NCC1CCC2(CN(c3cc(N(C)C)ncn3)C2)OC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O3S.C2HF3O2/c1-4-25(22,23)19-8-13-5-6-16(24-9-13)10-21(11-16)15-7-14(20(2)3)17-12-18-15;3-2(4,5)1(6)7/h7,12-13,19H,4-6,8-11H2,1-3H3;(H,6,7)
InChIKeyQDRNBMBPCJENQL-UHFFFAOYSA-N
MW483.51 g/mol
LogP1.10
Rot. Bonds6

About N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155836472) has the molecular formula C18H28F3N5O5S and a molecular weight of 483.51 g/mol. Its IUPAC name is N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155836472
Molecular FormulaC18H28F3N5O5S
Molecular Weight483.51 g/mol
Exact Mass483.18
IUPAC NameN-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NCC1CCC2(CN(c3cc(N(C)C)ncn3)C2)OC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O3S.C2HF3O2/c1-4-25(22,23)19-8-13-5-6-16(24-9-13)10-21(11-16)15-7-14(20(2)3)17-12-18-15;3-2(4,5)1(6)7/h7,12-13,19H,4-6,8-11H2,1-3H3;(H,6,7)
InChIKeyQDRNBMBPCJENQL-UHFFFAOYSA-N
XLogP1.10
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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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,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826162
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-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826968
N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155827466
2-cyclopropyl-N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155831162
N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155831191
N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155836535
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,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155844571
N-[[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155844611
N-[(2-cyclopropylsulfonyl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155847038

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)NCC1CCC2(CN(c3cc(N(C)C)ncn3)C2)OC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is QDRNBMBPCJENQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S.C2HF3O2/c1-4-25(22,23)19-8-13-5-6-16(24-9-13)10-21(11-16)15-7-14(20(2)3)17-12-18-15;3-2(4,5)1(6)7/h7,12-13,19H,4-6,8-11H2,1-3H3;(H,6,7).
What are the key properties of N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 483.51 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).