9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C15H21F3N4O5S — CID 155845821

IUPAC9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCCC2(CC(Nc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O3S.C2HF3O2/c1-21(18,19)17-7-2-4-13(10-17)8-11(9-20-13)16-12-14-5-3-6-15-12;3-2(4,5)1(6)7/h3,5-6,11H,2,4,7-10H2,1H3,(H,14,15,16);(H,6,7)
InChIKeyNBICJZFBPJUAJJ-UHFFFAOYSA-N
MW426.42 g/mol
LogP1.10
Rot. Bonds3

About 9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155845821) has the molecular formula C15H21F3N4O5S and a molecular weight of 426.42 g/mol. Its IUPAC name is 9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155845821
Molecular FormulaC15H21F3N4O5S
Molecular Weight426.42 g/mol
Exact Mass426.12
IUPAC Name9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCCC2(CC(Nc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O3S.C2HF3O2/c1-21(18,19)17-7-2-4-13(10-17)8-11(9-20-13)16-12-14-5-3-6-15-12;3-2(4,5)1(6)7/h3,5-6,11H,2,4,7-10H2,1H3,(H,14,15,16);(H,6,7)
InChIKeyNBICJZFBPJUAJJ-UHFFFAOYSA-N
XLogP1.10
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-propylsulfonyl-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118739544
8-Cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743445
8-Ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743453
(3R,5R)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489485
(3S,5R)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489486
(3R,5S)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489487
(3S,5S)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489488
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489493
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489494
2-[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 97489729
2-[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 97489730
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98778209

Frequently Asked Questions

What is the IUPAC name of 9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 155845821) is 9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCCC2(CC(Nc3ncccn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NBICJZFBPJUAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S.C2HF3O2/c1-21(18,19)17-7-2-4-13(10-17)8-11(9-20-13)16-12-14-5-3-6-15-12;3-2(4,5)1(6)7/h3,5-6,11H,2,4,7-10H2,1H3,(H,14,15,16);(H,6,7).
What are the key properties of 9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 426.42 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).