1-[1-[(3E)-penta-1,3-dien-2-yl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C27H28N6O — CID 122591719

About 1-[1-[(3E)-penta-1,3-dien-2-yl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[(3E)-penta-1,3-dien-2-yl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122591719) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[1-[(3E)-penta-1,3-dien-2-yl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[1-[(3E)-penta-1,3-dien-2-yl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 122591719
• Molecular Formula: C27H28N6O
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.23
• IUPAC Name: 1-[1-[(3E)-penta-1,3-dien-2-yl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=C(/C=C/C)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H28N6O/c1-3-8-19(2)32-16-7-9-21(17-32)33-27-24(26(28)29-18-30-27)25(31-33)20-12-14-23(15-13-20)34-22-10-5-4-6-11-22/h3-6,8,10-15,18,21H,2,7,9,16-17H2,1H3,(H2,28,29,30)/b8-3+
• InChIKey: ZOQSRXDXPXJDPS-FPYGCLRLSA-N
• XLogP: 5.59
• TPSA: 82.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[1-[(3E)-penta-1,3-dien-2-yl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 122591719) is 1-[1-[(3E)-penta-1,3-dien-2-yl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 1-[1-[(3E)-penta-1,3-dien-2-yl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is C=C(/C=C/C)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

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

The InChIKey is ZOQSRXDXPXJDPS-FPYGCLRLSA-N. The full InChI is InChI=1S/C27H28N6O/c1-3-8-19(2)32-16-7-9-21(17-32)33-27-24(26(28)29-18-30-27)25(31-33)20-12-14-23(15-13-20)34-22-10-5-4-6-11-22/h3-6,8,10-15,18,21H,2,7,9,16-17H2,1H3,(H2,28,29,30)/b8-3+.

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

1-[1-[(3E)-penta-1,3-dien-2-yl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 452.56 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3E)-penta-1,3-dien-2-yl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122591719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).