5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine

C19H21N6S2+ — CID 2464430

IUPAC5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(C[NH+]3CCCC3)nc(Sc3nnc4ccccn34)c2c1C
InChIInChI=1S/C19H20N6S2/c1-12-13(2)26-17-16(12)18(21-14(20-17)11-24-8-5-6-9-24)27-19-23-22-15-7-3-4-10-25(15)19/h3-4,7,10H,5-6,8-9,11H2,1-2H3/p+1
InChIKeyAYCISOOVAFQVHW-UHFFFAOYSA-O
MW397.55 g/mol
LogP2.68
Rot. Bonds4

About 5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine

5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine (PubChem CID 2464430) has the molecular formula C19H21N6S2+ and a molecular weight of 397.55 g/mol. Its IUPAC name is 5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine
PubChem CID2464430
Molecular FormulaC19H21N6S2+
Molecular Weight397.55 g/mol
Exact Mass397.13
IUPAC Name5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(C[NH+]3CCCC3)nc(Sc3nnc4ccccn34)c2c1C
InChIInChI=1S/C19H20N6S2/c1-12-13(2)26-17-16(12)18(21-14(20-17)11-24-8-5-6-9-24)27-19-23-22-15-7-3-4-10-25(15)19/h3-4,7,10H,5-6,8-9,11H2,1-2H3/p+1
InChIKeyAYCISOOVAFQVHW-UHFFFAOYSA-O
XLogP2.68
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

[5,6-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
CID 9110642
2-ethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1039342
4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 2412396
4-[[4-(1-ethyltetrazol-5-yl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9291199
4-[[5,6-dimethyl-4-(1-propan-2-yltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9292015
3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine
CID 80970201
4-[[5,6-dimethyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 24566190
5-methyl-2-propyl-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-amine
CID 80990134
[2-ethyl-5-methyl-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrimidin-4-yl]hydrazine
CID 81001449
N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide
CID 9318847
2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile
CID 9327147
4-chloro-5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidine
CID 2566107

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine (CID 2464430) is 5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine is Cc1sc2nc(C[NH+]3CCCC3)nc(Sc3nnc4ccccn34)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine?
The InChIKey is AYCISOOVAFQVHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N6S2/c1-12-13(2)26-17-16(12)18(21-14(20-17)11-24-8-5-6-9-24)27-19-23-22-15-7-3-4-10-25(15)19/h3-4,7,10H,5-6,8-9,11H2,1-2H3/p+1.
What are the key properties of 5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine?
5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine has a molecular weight of 397.55 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2464430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).