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

C29H31N7O3 — CID 71208119

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

(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(oxetan-3-ylamino)but-2-en-1-one (PubChem CID 71208119) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 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-(oxetan-3-ylamino)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-(oxetan-3-ylamino)but-2-en-1-one
• PubChem CID: 71208119
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(oxetan-3-ylamino)but-2-en-1-one
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/CNC2COC2)C1
• InChI: InChI=1S/C29H31N7O3/c30-28-26-27(20-10-12-24(13-11-20)39-23-7-2-1-3-8-23)34-36(29(26)33-19-32-28)22-6-5-15-35(16-22)25(37)9-4-14-31-21-17-38-18-21/h1-4,7-13,19,21-22,31H,5-6,14-18H2,(H2,30,32,33)/b9-4+
• InChIKey: IMHDQPIUPHLXHH-RUDMXATFSA-N
• XLogP: 3.58
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• 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	3.58
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-(oxetan-3-ylamino)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-(oxetan-3-ylamino)but-2-en-1-one (CID 71208119) is (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(oxetan-3-ylamino)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-(oxetan-3-ylamino)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-(oxetan-3-ylamino)but-2-en-1-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/CNC2COC2)C1.

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

The InChIKey is IMHDQPIUPHLXHH-RUDMXATFSA-N. The full InChI is InChI=1S/C29H31N7O3/c30-28-26-27(20-10-12-24(13-11-20)39-23-7-2-1-3-8-23)34-36(29(26)33-19-32-28)22-6-5-15-35(16-22)25(37)9-4-14-31-21-17-38-18-21/h1-4,7-13,19,21-22,31H,5-6,14-18H2,(H2,30,32,33)/b9-4+.

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-(oxetan-3-ylamino)but-2-en-1-one?

(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(oxetan-3-ylamino)but-2-en-1-one has a molecular weight of 525.61 g/mol, XLogP of 3.58, 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-(oxetan-3-ylamino)but-2-en-1-one is sourced from PubChem (CID 71208119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).