6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C31H40N6O2 — CID 139540664

About 6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 139540664) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 139540664
• Molecular Formula: C31H40N6O2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.32
• IUPAC Name: 6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CCCCOc1nc(NCc2ccc(OC)cc2)c2cnn(Cc3ccc(CCN4CCCCC4)cc3)c2n1
• InChI: InChI=1S/C31H40N6O2/c1-3-4-20-39-31-34-29(32-21-25-12-14-27(38-2)15-13-25)28-22-33-37(30(28)35-31)23-26-10-8-24(9-11-26)16-19-36-17-6-5-7-18-36/h8-15,22H,3-7,16-21,23H2,1-2H3,(H,32,34,35)
• InChIKey: CYWWKPYOPVRTRV-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 139540664) is 6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CCCCOc1nc(NCc2ccc(OC)cc2)c2cnn(Cc3ccc(CCN4CCCCC4)cc3)c2n1.

What is the InChIKey of 6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is CYWWKPYOPVRTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-3-4-20-39-31-34-29(32-21-25-12-14-27(38-2)15-13-25)28-22-33-37(30(28)35-31)23-26-10-8-24(9-11-26)16-19-36-17-6-5-7-18-36/h8-15,22H,3-7,16-21,23H2,1-2H3,(H,32,34,35).

What are the key properties of 6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 528.70 g/mol, XLogP of 5.70, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butoxy-N-[(4-methoxyphenyl)methyl]-1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 139540664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).