9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C16H23F3N4O5S — CID 171673013

IUPAC9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCCC3(CCCN3S(C)(=O)=O)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O3S.C2HF3O2/c1-21-13-9-12(15-11-16-13)17-7-3-5-14(10-17)6-4-8-18(14)22(2,19)20;3-2(4,5)1(6)7/h9,11H,3-8,10H2,1-2H3;(H,6,7)
InChIKeyPKMNEPAURSDVCJ-UHFFFAOYSA-N
MW440.44 g/mol
LogP1.51
Rot. Bonds3

About 9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 171673013) has the molecular formula C16H23F3N4O5S and a molecular weight of 440.44 g/mol. Its IUPAC name is 9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID171673013
Molecular FormulaC16H23F3N4O5S
Molecular Weight440.44 g/mol
Exact Mass440.13
IUPAC Name9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCCC3(CCCN3S(C)(=O)=O)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O3S.C2HF3O2/c1-21-13-9-12(15-11-16-13)17-7-3-5-14(10-17)6-4-8-18(14)22(2,19)20;3-2(4,5)1(6)7/h9,11H,3-8,10H2,1-2H3;(H,6,7)
InChIKeyPKMNEPAURSDVCJ-UHFFFAOYSA-N
XLogP1.51
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-Methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118742705
(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022478
(3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155823570
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155827676
N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155842628
1-(Cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155842952
(3aR,6aS)-4-butylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155844708
9-(6-Methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155848213
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155851707
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155859360
N-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155860656
8-(Methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5-methyl-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155861646

Frequently Asked Questions

What is the IUPAC name of 9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 171673013) is 9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COc1cc(N2CCCC3(CCCN3S(C)(=O)=O)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is PKMNEPAURSDVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S.C2HF3O2/c1-21-13-9-12(15-11-16-13)17-7-3-5-14(10-17)6-4-8-18(14)22(2,19)20;3-2(4,5)1(6)7/h9,11H,3-8,10H2,1-2H3;(H,6,7).
What are the key properties of 9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 440.44 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methoxypyrimidin-4-yl)-1-methylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).