(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one

C29H31N7O3 — CID 71208165

About (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one

(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one (PubChem CID 71208165) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one
• PubChem CID: 71208165
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one
• SMILES: CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1COC1
• InChI: InChI=1S/C29H31N7O3/c1-34(22-17-38-18-22)14-5-8-25(37)35-15-13-21(16-35)36-29-26(28(30)31-19-32-29)27(33-36)20-9-11-24(12-10-20)39-23-6-3-2-4-7-23/h2-12,19,21-22H,13-18H2,1H3,(H2,30,31,32)/b8-5+/t21-/m1/s1
• InChIKey: YWMNLKPDAWKJLP-WKOQKXSESA-N
• XLogP: 3.53
• TPSA: 111.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.53
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 (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one?

The IUPAC name of (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one (CID 71208165) is (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one.

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

The canonical SMILES for (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one is CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1COC1.

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

The InChIKey is YWMNLKPDAWKJLP-WKOQKXSESA-N. The full InChI is InChI=1S/C29H31N7O3/c1-34(22-17-38-18-22)14-5-8-25(37)35-15-13-21(16-35)36-29-26(28(30)31-19-32-29)27(33-36)20-9-11-24(12-10-20)39-23-6-3-2-4-7-23/h2-12,19,21-22H,13-18H2,1H3,(H2,30,31,32)/b8-5+/t21-/m1/s1.

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

(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one has a molecular weight of 525.61 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one is sourced from PubChem (CID 71208165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).