4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

C25H32N10O2 — CID 168968590

About 4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 168968590) has the molecular formula C25H32N10O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is 4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• PubChem CID: 168968590
• Molecular Formula: C25H32N10O2
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.27
• IUPAC Name: 4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2c(-c3nncn3C)[nH]nc2n1
• InChI: InChI=1S/C25H32N10O2/c1-34-15-26-33-24(34)21-20-22(27-16-6-4-3-5-7-16)29-25(30-23(20)32-31-21)28-18-9-8-17(14-19(18)36-2)35-10-12-37-13-11-35/h8-9,14-16H,3-7,10-13H2,1-2H3,(H3,27,28,29,30,31,32)
• InChIKey: CPEJNUWZWLWZLT-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 130.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 168968590) is 4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is COc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2c(-c3nncn3C)[nH]nc2n1.

What is the InChIKey of 4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The InChIKey is CPEJNUWZWLWZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N10O2/c1-34-15-26-33-24(34)21-20-22(27-16-6-4-3-5-7-16)29-25(30-23(20)32-31-21)28-18-9-8-17(14-19(18)36-2)35-10-12-37-13-11-35/h8-9,14-16H,3-7,10-13H2,1-2H3,(H3,27,28,29,30,31,32).

What are the key properties of 4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 504.60 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 168968590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).