5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine

C21H19FN4O4S2 — CID 90312828

IUPAC5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC4(C3)CS(=O)(=O)C4)cc2F)cn1
InChIInChI=1S/C21H19FN4O4S2/c22-18-7-14(5-6-16(18)15-8-24-20(23)25-9-15)17-3-1-2-4-19(17)32(29,30)26-10-21(11-26)12-31(27,28)13-21/h1-9H,10-13H2,(H2,23,24,25)
InChIKeyGTMQLTHZEMXZDQ-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.95
Rot. Bonds4

About 5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine

5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine (PubChem CID 90312828) has the molecular formula C21H19FN4O4S2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine
PubChem CID90312828
Molecular FormulaC21H19FN4O4S2
Molecular Weight474.54 g/mol
Exact Mass474.08
IUPAC Name5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC4(C3)CS(=O)(=O)C4)cc2F)cn1
InChIInChI=1S/C21H19FN4O4S2/c22-18-7-14(5-6-16(18)15-8-24-20(23)25-9-15)17-3-1-2-4-19(17)32(29,30)26-10-21(11-26)12-31(27,28)13-21/h1-9H,10-13H2,(H2,23,24,25)
InChIKeyGTMQLTHZEMXZDQ-UHFFFAOYSA-N
XLogP1.95
TPSA123.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine with MolForge

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Related Compounds

1-((4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-[1,1'-biphenyl]-2-yl)sulfonyl)-3-(trifluoromethyl)azetidin-3-ol
CID 90314506
5-[4-[2-(4-Cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine
CID 90312486
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-methyl-4-(trifluoromethyl)biphenyl-2-sulfonamide
CID 90312662
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide
CID 90312708
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-methyl-N-[(3R)-piperidin-3-yl]biphenyl-2-sulfonamide
CID 90312768
5-[2-Fluoro-4-(2-morpholin-4-ylsulfonylphenyl)phenyl]pyrimidin-2-amine
CID 90312782
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 90312831
5-[3-Fluoro-2'-(methylsulfonyl)-4'-(trifluoromethyl)biphenyl-4-yl]pyrimidin-2-amine
CID 90312877
1-{[4'-(2-Aminopyrimidin-5-yl)-3'-fluorobiphenyl-2-yl]sulfonyl}cyclopentanecarboxamide
CID 90312940
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-(2-hydroxyethyl)-N-(1-methylethyl)biphenyl-2-sulfonamide
CID 90312957
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide
CID 90312966
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methylbenzenesulfonamide
CID 90312969

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine (CID 90312828) is 5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC4(C3)CS(=O)(=O)C4)cc2F)cn1.
What is the InChIKey of 5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine?
The InChIKey is GTMQLTHZEMXZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4S2/c22-18-7-14(5-6-16(18)15-8-24-20(23)25-9-15)17-3-1-2-4-19(17)32(29,30)26-10-21(11-26)12-31(27,28)13-21/h1-9H,10-13H2,(H2,23,24,25).
What are the key properties of 5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine?
5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine has a molecular weight of 474.54 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 90312828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).