N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid

C16H24F3N5O5S — CID 155844571

IUPACN,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O3S.C2HF3O2/c1-18(2)23(20,21)19-10-14(11-19)5-4-12(9-22-14)8-17-13-15-6-3-7-16-13;3-2(4,5)1(6)7/h3,6-7,12H,4-5,8-11H2,1-2H3,(H,15,16,17);(H,6,7)
InChIKeyGCQAKBRIXFXUFV-UHFFFAOYSA-N
MW455.46 g/mol
LogP0.81
Rot. Bonds5

About N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155844571) has the molecular formula C16H24F3N5O5S and a molecular weight of 455.46 g/mol. Its IUPAC name is N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155844571
Molecular FormulaC16H24F3N5O5S
Molecular Weight455.46 g/mol
Exact Mass455.15
IUPAC NameN,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O3S.C2HF3O2/c1-18(2)23(20,21)19-10-14(11-19)5-4-12(9-22-14)8-17-13-15-6-3-7-16-13;3-2(4,5)1(6)7/h3,6-7,12H,4-5,8-11H2,1-2H3,(H,15,16,17);(H,6,7)
InChIKeyGCQAKBRIXFXUFV-UHFFFAOYSA-N
XLogP0.81
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[7-[(Pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826065
(5R,7R)-N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decane-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155826329
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-[[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
9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155828430
1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155828949
7-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829275
(5R,9R)-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155830237
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
8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155832499
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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 155844571) is N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid is CN(C)S(=O)(=O)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is GCQAKBRIXFXUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3S.C2HF3O2/c1-18(2)23(20,21)19-10-14(11-19)5-4-12(9-22-14)8-17-13-15-6-3-7-16-13;3-2(4,5)1(6)7/h3,6-7,12H,4-5,8-11H2,1-2H3,(H,15,16,17);(H,6,7).
What are the key properties of N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 455.46 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonane-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).