8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate

C14H13F2N4O2S- — CID 176837846

IUPAC8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate
SMILESO=S([O-])c1ncc2ccnc(N3CCC4(C3)CC(F)(F)C4)c2n1
InChIInChI=1S/C14H14F2N4O2S/c15-14(16)6-13(7-14)2-4-20(8-13)11-10-9(1-3-17-11)5-18-12(19-10)23(21)22/h1,3,5H,2,4,6-8H2,(H,21,22)/p-1
InChIKeyUCPGIBGTNSYOIM-UHFFFAOYSA-M
MW339.35 g/mol
LogP1.89
Rot. Bonds2

About 8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate

8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate (PubChem CID 176837846) has the molecular formula C14H13F2N4O2S- and a molecular weight of 339.35 g/mol. Its IUPAC name is 8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate.

Molecular Properties

Compound Name8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate
PubChem CID176837846
Molecular FormulaC14H13F2N4O2S-
Molecular Weight339.35 g/mol
Exact Mass339.07
IUPAC Name8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate
SMILESO=S([O-])c1ncc2ccnc(N3CCC4(C3)CC(F)(F)C4)c2n1
InChIInChI=1S/C14H14F2N4O2S/c15-14(16)6-13(7-14)2-4-20(8-13)11-10-9(1-3-17-11)5-18-12(19-10)23(21)22/h1,3,5H,2,4,6-8H2,(H,21,22)/p-1
InChIKeyUCPGIBGTNSYOIM-UHFFFAOYSA-M
XLogP1.89
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

8-(2-methylsulfinyl-2,7-diazaspiro[4.4]nonan-7-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 170740363
ethane;4-ethenyl-2-(2-fluoro-2-methyl-6-azaspiro[3.4]octan-6-yl)pyridin-3-amine
CID 177186290
4-ethenyl-2-(2-fluoro-2-methyl-6-azaspiro[3.4]octan-6-yl)pyridin-3-amine
CID 177186291
8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-N-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 170686843
2,2-difluoro-7-(5-nitro-2-pyridinyl)-7-azaspiro[3.5]nonane
CID 118275346
5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane
CID 167947252
2-(3,3-difluoropyrrolidin-1-yl)-3-nitropyridine
CID 86811016
8-(3,3-difluoropyrrolidin-1-yl)-2-[[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrido[3,4-d]pyrimidine
CID 148509114
3-bromo-2-(3,3-difluoropyrrolidin-1-yl)pyridine
CID 86810762
6-(3-bromo-2-pyridinyl)-6-azaspiro[3.4]octane
CID 130994092
8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157033394
8-(2,2-difluoro-5-azaspiro[2.4]heptan-5-yl)-2,6-dimethylpyrido[3,4-d]pyrimidine
CID 177186227

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate?
The IUPAC name of 8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate (CID 176837846) is 8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate.
What is the SMILES notation for 8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate?
The canonical SMILES for 8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate is O=S([O-])c1ncc2ccnc(N3CCC4(C3)CC(F)(F)C4)c2n1.
What is the InChIKey of 8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate?
The InChIKey is UCPGIBGTNSYOIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14F2N4O2S/c15-14(16)6-13(7-14)2-4-20(8-13)11-10-9(1-3-17-11)5-18-12(19-10)23(21)22/h1,3,5H,2,4,6-8H2,(H,21,22)/p-1.
What are the key properties of 8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate?
8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate has a molecular weight of 339.35 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluoro-6-azaspiro[3.4]octan-6-yl)pyrido[3,4-d]pyrimidine-2-sulfinate is sourced from PubChem (CID 176837846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).