(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one

C32H38N8O2 — CID 71208236

About (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one

(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one (PubChem CID 71208236) has the molecular formula C32H38N8O2 and a molecular weight of 566.71 g/mol. Its IUPAC name is (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one
• PubChem CID: 71208236
• Molecular Formula: C32H38N8O2
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.31
• IUPAC Name: (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one
• SMILES: CN1CCC(NC/C=C/C(=O)N2CCCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1
• InChI: InChI=1S/C32H38N8O2/c1-38-19-15-24(16-20-38)34-17-5-10-28(41)39-18-6-7-25(21-39)40-32-29(31(33)35-22-36-32)30(37-40)23-11-13-27(14-12-23)42-26-8-3-2-4-9-26/h2-5,8-14,22,24-25,34H,6-7,15-21H2,1H3,(H2,33,35,36)/b10-5+
• InChIKey: YLTBILFKJVJUFE-BJMVGYQFSA-N
• XLogP: 4.27
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one?

The IUPAC name of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one (CID 71208236) is (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one?

The canonical SMILES for (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one is CN1CCC(NC/C=C/C(=O)N2CCCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1.

What is the InChIKey of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one?

The InChIKey is YLTBILFKJVJUFE-BJMVGYQFSA-N. The full InChI is InChI=1S/C32H38N8O2/c1-38-19-15-24(16-20-38)34-17-5-10-28(41)39-18-6-7-25(21-39)40-32-29(31(33)35-22-36-32)30(37-40)23-11-13-27(14-12-23)42-26-8-3-2-4-9-26/h2-5,8-14,22,24-25,34H,6-7,15-21H2,1H3,(H2,33,35,36)/b10-5+.

What are the key properties of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one?

(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one has a molecular weight of 566.71 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one is sourced from PubChem (CID 71208236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).