6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one

C26H20N8O2S — CID 138659421

About 6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one

6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one (PubChem CID 138659421) has the molecular formula C26H20N8O2S and a molecular weight of 508.57 g/mol. Its IUPAC name is 6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 138659421
• Molecular Formula: C26H20N8O2S
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.14
• IUPAC Name: 6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one
• SMILES: C=Nc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1nc2snc(C)c2c(=O)n1-c1ccccc1C
• InChI: InChI=1S/C26H20N8O2S/c1-14-7-4-5-10-18(14)34-19(30-25-20(26(34)36)15(2)32-37-25)12-33-24-21(23(27-3)28-13-29-24)22(31-33)16-8-6-9-17(35)11-16/h4-11,13,35H,3,12H2,1-2H3
• InChIKey: ARJQNORQTHPOBC-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 123.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one (CID 138659421) is 6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one is C=Nc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1nc2snc(C)c2c(=O)n1-c1ccccc1C.

What is the InChIKey of 6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one?

The InChIKey is ARJQNORQTHPOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N8O2S/c1-14-7-4-5-10-18(14)34-19(30-25-20(26(34)36)15(2)32-37-25)12-33-24-21(23(27-3)28-13-29-24)22(31-33)16-8-6-9-17(35)11-16/h4-11,13,35H,3,12H2,1-2H3.

What are the key properties of 6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one?

6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one has a molecular weight of 508.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(3-hydroxyphenyl)-4-(methylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 138659421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).