3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine

C30H34N8O — CID 23729346

About 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 23729346) has the molecular formula C30H34N8O and a molecular weight of 522.66 g/mol. Its IUPAC name is 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 23729346
• Molecular Formula: C30H34N8O
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.29
• IUPAC Name: 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cn1c(Cc2ccccc2)nc2cc(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)ccc21
• InChI: InChI=1S/C30H34N8O/c1-36-25-12-7-21(18-24(25)34-26(36)17-20-5-3-2-4-6-20)28-27-29(31)32-19-33-30(27)38(35-28)23-10-8-22(9-11-23)37-13-15-39-16-14-37/h2-7,12,18-19,22-23H,8-11,13-17H2,1H3,(H2,31,32,33)
• InChIKey: QQAYYBDHDBJGKE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 99.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 23729346) is 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cn1c(Cc2ccccc2)nc2cc(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)ccc21.

What is the InChIKey of 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is QQAYYBDHDBJGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O/c1-36-25-12-7-21(18-24(25)34-26(36)17-20-5-3-2-4-6-20)28-27-29(31)32-19-33-30(27)38(35-28)23-10-8-22(9-11-23)37-13-15-39-16-14-37/h2-7,12,18-19,22-23H,8-11,13-17H2,1H3,(H2,31,32,33).

What are the key properties of 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?

3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 522.66 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 23729346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).