3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine

C31H41N7O2 — CID 25154877

About 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine

3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 25154877) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

• Compound Name: 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
• PubChem CID: 25154877
• Molecular Formula: C31H41N7O2
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.33
• IUPAC Name: 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
• SMILES: COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc21
• InChI: InChI=1S/C31H41N7O2/c1-22-9-8-10-23(2)27(22)34-28-26-21-32-30(35-29(26)38(36-28)18-15-31(3,4)39-5)33-24-11-13-25(14-12-24)40-20-19-37-16-6-7-17-37/h8-14,21H,6-7,15-20H2,1-5H3,(H,34,36)(H,32,33,35)
• InChIKey: CAQLNQYCCKYWJX-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 89.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The IUPAC name of 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 25154877) is 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.

What is the SMILES notation for 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The canonical SMILES for 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc21.

What is the InChIKey of 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The InChIKey is CAQLNQYCCKYWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O2/c1-22-9-8-10-23(2)27(22)34-28-26-21-32-30(35-29(26)38(36-28)18-15-31(3,4)39-5)33-24-11-13-25(14-12-24)40-20-19-37-16-6-7-17-37/h8-14,21H,6-7,15-20H2,1-5H3,(H,34,36)(H,32,33,35).

What are the key properties of 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?

3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 543.72 g/mol, XLogP of 6.22, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 25154877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).