6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid

C14H14N6O2S — CID 123490770

IUPAC6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCC1(C)c2[nH]nc(Nc3ncnc4sccc34)c2CN1C(=O)O
InChIInChI=1S/C14H14N6O2S/c1-14(2)9-8(5-20(14)13(21)22)11(19-18-9)17-10-7-3-4-23-12(7)16-6-15-10/h3-4,6H,5H2,1-2H3,(H,21,22)(H2,15,16,17,18,19)
InChIKeyDLAXKNWVBZGZAR-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.89
Rot. Bonds2

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

6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid (PubChem CID 123490770) has the molecular formula C14H14N6O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
PubChem CID123490770
Molecular FormulaC14H14N6O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCC1(C)c2[nH]nc(Nc3ncnc4sccc34)c2CN1C(=O)O
InChIInChI=1S/C14H14N6O2S/c1-14(2)9-8(5-20(14)13(21)22)11(19-18-9)17-10-7-3-4-23-12(7)16-6-15-10/h3-4,6H,5H2,1-2H3,(H,21,22)(H2,15,16,17,18,19)
InChIKeyDLAXKNWVBZGZAR-UHFFFAOYSA-N
XLogP2.89
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The IUPAC name of 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid (CID 123490770) is 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid is CC1(C)c2[nH]nc(Nc3ncnc4sccc34)c2CN1C(=O)O.
What is the InChIKey of 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The InChIKey is DLAXKNWVBZGZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2S/c1-14(2)9-8(5-20(14)13(21)22)11(19-18-9)17-10-7-3-4-23-12(7)16-6-15-10/h3-4,6H,5H2,1-2H3,(H,21,22)(H2,15,16,17,18,19).
What are the key properties of 6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
6,6-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid has a molecular weight of 330.37 g/mol, XLogP of 2.89, 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-(thieno[2,3-d]pyrimidin-4-ylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 123490770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).