ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde

C35H51N7O3 — CID 167479551

About ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde

ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde (PubChem CID 167479551) has the molecular formula C35H51N7O3 and a molecular weight of 617.84 g/mol. Its IUPAC name is ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde
• PubChem CID: 167479551
• Molecular Formula: C35H51N7O3
• Molecular Weight: 617.84 g/mol
• Exact Mass: 617.41
• IUPAC Name: ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde
• SMILES: CC.COC(C)(C)C.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.O=CN1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C17H13N5O.C11H20N2O.C5H12O.C2H6/c18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;14-10-12-8-4-11(5-9-12)13-6-2-1-3-7-13;1-5(2,3)6-4;1-2/h1-10H,(H3,18,19,20,21,22);10-11H,1-9H2;1-4H3;1-2H3
• InChIKey: MCOCSLHZSQJDNK-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 122.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.84
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde?

The IUPAC name of ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde (CID 167479551) is ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde.

What is the SMILES notation for ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde?

The canonical SMILES for ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde is CC.COC(C)(C)C.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.O=CN1CCC(N2CCCCC2)CC1.

What is the InChIKey of ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde?

The InChIKey is MCOCSLHZSQJDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O.C11H20N2O.C5H12O.C2H6/c18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;14-10-12-8-4-11(5-9-12)13-6-2-1-3-7-13;1-5(2,3)6-4;1-2/h1-10H,(H3,18,19,20,21,22);10-11H,1-9H2;1-4H3;1-2H3.

What are the key properties of ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde?

ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde has a molecular weight of 617.84 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde is sourced from PubChem (CID 167479551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).