3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C40H42N10O5 — CID 167479649

About 3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 167479649) has the molecular formula C40H42N10O5 and a molecular weight of 742.84 g/mol. Its IUPAC name is 3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 167479649
• Molecular Formula: C40H42N10O5
• Molecular Weight: 742.84 g/mol
• Exact Mass: 742.33
• IUPAC Name: 3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.O=C1CCC(N2Cc3cc(N4CCN(C(=O)N5CCCCC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H29N5O4.C17H13N5O/c29-20-7-6-19(21(30)24-20)28-15-16-14-17(4-5-18(16)22(28)31)25-10-12-27(13-11-25)23(32)26-8-2-1-3-9-26;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h4-5,14,19H,1-3,6-13,15H2,(H,24,29,30);1-10H,(H3,18,19,20,21,22)
• InChIKey: HDYZUMASFNBICO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 182.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.84
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 167479649) is 3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.O=C1CCC(N2Cc3cc(N4CCN(C(=O)N5CCCCC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is HDYZUMASFNBICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4.C17H13N5O/c29-20-7-6-19(21(30)24-20)28-15-16-14-17(4-5-18(16)22(28)31)25-10-12-27(13-11-25)23(32)26-8-2-1-3-9-26;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h4-5,14,19H,1-3,6-13,15H2,(H,24,29,30);1-10H,(H3,18,19,20,21,22).

What are the key properties of 3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 742.84 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167479649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).