6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

C21H22N4O2S — CID 167964971

IUPAC6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
SMILESCc1sc2nc(-c3cccnc3)nc(N3CC(C(=O)O)C4(CCC4)C3)c2c1C
InChIInChI=1S/C21H22N4O2S/c1-12-13(2)28-19-16(12)18(23-17(24-19)14-5-3-8-22-9-14)25-10-15(20(26)27)21(11-25)6-4-7-21/h3,5,8-9,15H,4,6-7,10-11H2,1-2H3,(H,26,27)
InChIKeySXJWFQQVEQCEHQ-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.06
Rot. Bonds3

About 6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid (PubChem CID 167964971) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid.

Molecular Properties

Compound Name6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
PubChem CID167964971
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
SMILESCc1sc2nc(-c3cccnc3)nc(N3CC(C(=O)O)C4(CCC4)C3)c2c1C
InChIInChI=1S/C21H22N4O2S/c1-12-13(2)28-19-16(12)18(23-17(24-19)14-5-3-8-22-9-14)25-10-15(20(26)27)21(11-25)6-4-7-21/h3,5,8-9,15H,4,6-7,10-11H2,1-2H3,(H,26,27)
InChIKeySXJWFQQVEQCEHQ-UHFFFAOYSA-N
XLogP4.06
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid with MolForge

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Related Compounds

[1-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methylurea
CID 166183799
5-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide
CID 166328844
4-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethylpiperazine-1-sulfonamide
CID 154807100
(3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063296
2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid
CID 166237581
4-(6-methyl-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)morpholine
CID 2547146
4-[[4-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 167904296
ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate
CID 133387229
1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azetidin-3-ol
CID 133289602
3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 133497862
5,6-dimethyl-N-(4-methylpiperazin-4-ium-1-yl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 7927705
2-[1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]acetamide
CID 133356003

Frequently Asked Questions

What is the IUPAC name of 6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid?
The IUPAC name of 6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid (CID 167964971) is 6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid.
What is the SMILES notation for 6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid?
The canonical SMILES for 6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid is Cc1sc2nc(-c3cccnc3)nc(N3CC(C(=O)O)C4(CCC4)C3)c2c1C.
What is the InChIKey of 6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid?
The InChIKey is SXJWFQQVEQCEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-12-13(2)28-19-16(12)18(23-17(24-19)14-5-3-8-22-9-14)25-10-15(20(26)27)21(11-25)6-4-7-21/h3,5,8-9,15H,4,6-7,10-11H2,1-2H3,(H,26,27).
What are the key properties of 6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid?
6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid has a molecular weight of 394.50 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid is sourced from PubChem (CID 167964971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).