6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid

C15H16N6O2S — CID 123169292

IUPAC6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCc1nc(Nc2n[nH]c3c2CN(C(=O)O)C3(C)C)c2ccsc2n1
InChIInChI=1S/C15H16N6O2S/c1-7-16-11(8-4-5-24-13(8)17-7)18-12-9-6-21(14(22)23)15(2,3)10(9)19-20-12/h4-5H,6H2,1-3H3,(H,22,23)(H2,16,17,18,19,20)
InChIKeyBJLMXDREXUMPAQ-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.20
Rot. Bonds2

About 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid

6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid (PubChem CID 123169292) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
PubChem CID123169292
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCc1nc(Nc2n[nH]c3c2CN(C(=O)O)C3(C)C)c2ccsc2n1
InChIInChI=1S/C15H16N6O2S/c1-7-16-11(8-4-5-24-13(8)17-7)18-12-9-6-21(14(22)23)15(2,3)10(9)19-20-12/h4-5H,6H2,1-3H3,(H,22,23)(H2,16,17,18,19,20)
InChIKeyBJLMXDREXUMPAQ-UHFFFAOYSA-N
XLogP3.20
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The IUPAC name of 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid (CID 123169292) is 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid is Cc1nc(Nc2n[nH]c3c2CN(C(=O)O)C3(C)C)c2ccsc2n1.
What is the InChIKey of 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The InChIKey is BJLMXDREXUMPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-7-16-11(8-4-5-24-13(8)17-7)18-12-9-6-21(14(22)23)15(2,3)10(9)19-20-12/h4-5H,6H2,1-3H3,(H,22,23)(H2,16,17,18,19,20).
What are the key properties of 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid has a molecular weight of 344.40 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 123169292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).