3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C29H36N6O3 — CID 167479991

About 3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 167479991) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 167479991
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: 3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CCCOCCOCCN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C29H36N6O3/c1-2-17-36-19-20-37-18-16-34-14-12-23(13-15-34)35-29-26(28(30)31-21-32-29)27(33-35)22-8-10-25(11-9-22)38-24-6-4-3-5-7-24/h3-11,21,23H,2,12-20H2,1H3,(H2,30,31,32)
• InChIKey: OTEPFXUIWVINLJ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 167479991) is 3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is CCCOCCOCCN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.

What is the InChIKey of 3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is OTEPFXUIWVINLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-2-17-36-19-20-37-18-16-34-14-12-23(13-15-34)35-29-26(28(30)31-21-32-29)27(33-35)22-8-10-25(11-9-22)38-24-6-4-3-5-7-24/h3-11,21,23H,2,12-20H2,1H3,(H2,30,31,32).

What are the key properties of 3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 516.65 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167479991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).