1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine

C39H55N11S — CID 161223309

About 1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine

1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine (PubChem CID 161223309) has the molecular formula C39H55N11S and a molecular weight of 710.01 g/mol. Its IUPAC name is 1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine
• PubChem CID: 161223309
• Molecular Formula: C39H55N11S
• Molecular Weight: 710.01 g/mol
• Exact Mass: 709.44
• IUPAC Name: 1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine
• SMILES: CC.CC.CC.CC.Cc1ncnc2c1ccn2C.Cc1ncnc2c1cnn2C.Cc1ncnc2ccccc12.Cc1ncnc2ccsc12
• InChI: InChI=1S/C9H8N2.C8H9N3.C7H8N4.C7H6N2S.4C2H6/c1-7-8-4-2-3-5-9(8)11-6-10-7;1-6-7-3-4-11(2)8(7)10-5-9-6;1-5-6-3-10-11(2)7(6)9-4-8-5;1-5-7-6(2-3-10-7)9-4-8-5;4*1-2/h2-6H,1H3;3-5H,1-2H3;3-4H,1-2H3;2-4H,1H3;4*1-2H3
• InChIKey: UXUKIIUCBLFACP-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 125.87 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.01
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine?

The IUPAC name of 1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine (CID 161223309) is 1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine.

What is the SMILES notation for 1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine?

The canonical SMILES for 1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine is CC.CC.CC.CC.Cc1ncnc2c1ccn2C.Cc1ncnc2c1cnn2C.Cc1ncnc2ccccc12.Cc1ncnc2ccsc12.

What is the InChIKey of 1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine?

The InChIKey is UXUKIIUCBLFACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.C8H9N3.C7H8N4.C7H6N2S.4C2H6/c1-7-8-4-2-3-5-9(8)11-6-10-7;1-6-7-3-4-11(2)8(7)10-5-9-6;1-5-6-3-10-11(2)7(6)9-4-8-5;1-5-7-6(2-3-10-7)9-4-8-5;4*1-2/h2-6H,1H3;3-5H,1-2H3;3-4H,1-2H3;2-4H,1H3;4*1-2H3.

What are the key properties of 1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine?

1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine has a molecular weight of 710.01 g/mol, XLogP of 9.99, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethylpyrazolo[3,4-d]pyrimidine;4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane;4-methylquinazoline;4-methylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 161223309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).