(E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide

C28H32N8O2 — CID 59161455

About (E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 59161455) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is (E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 59161455
• Molecular Formula: C28H32N8O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.26
• IUPAC Name: (E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)N[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CN1
• InChI: InChI=1S/C28H32N8O2/c1-35(2)16-6-9-24(37)33-23-15-12-20(17-30-23)36-28-25(27(29)31-18-32-28)26(34-36)19-10-13-22(14-11-19)38-21-7-4-3-5-8-21/h3-11,13-14,18,20,23,30H,12,15-17H2,1-2H3,(H,33,37)(H2,29,31,32)/b9-6+/t20-,23+/m1/s1
• InChIKey: CFHBQHXTTJPKNG-YBAQQERZSA-N
• XLogP: 3.35
• TPSA: 123.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
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)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide (CID 59161455) is (E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)N[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CN1.

What is the InChIKey of (E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is CFHBQHXTTJPKNG-YBAQQERZSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-35(2)16-6-9-24(37)33-23-15-12-20(17-30-23)36-28-25(27(29)31-18-32-28)26(34-36)19-10-13-22(14-11-19)38-21-7-4-3-5-8-21/h3-11,13-14,18,20,23,30H,12,15-17H2,1-2H3,(H,33,37)(H2,29,31,32)/b9-6+/t20-,23+/m1/s1.

What are the key properties of (E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 512.62 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 59161455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).