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

C32H37N7O3 — CID 71208658

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

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one (PubChem CID 71208658) has the molecular formula C32H37N7O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
• PubChem CID: 71208658
• Molecular Formula: C32H37N7O3
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.30
• IUPAC Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
• SMILES: CN(CC=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCOCC1
• InChI: InChI=1S/C32H37N7O3/c1-37(24-15-19-41-20-16-24)17-6-10-28(40)38-18-5-7-25(21-38)39-32-29(31(33)34-22-35-32)30(36-39)23-11-13-27(14-12-23)42-26-8-3-2-4-9-26/h2-4,6,8-14,22,24-25H,5,7,15-21H2,1H3,(H2,33,34,35)
• InChIKey: OMMKHOLDSBMFLV-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 111.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
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 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one (CID 71208658) is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one is CN(CC=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCOCC1.

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

The InChIKey is OMMKHOLDSBMFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O3/c1-37(24-15-19-41-20-16-24)17-6-10-28(40)38-18-5-7-25(21-38)39-32-29(31(33)34-22-35-32)30(36-39)23-11-13-27(14-12-23)42-26-8-3-2-4-9-26/h2-4,6,8-14,22,24-25H,5,7,15-21H2,1H3,(H2,33,34,35).

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

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one has a molecular weight of 567.69 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one is sourced from PubChem (CID 71208658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).