(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid

C44H56BIN14O5 — CID 157062183

About (E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid

(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid (PubChem CID 157062183) has the molecular formula C44H56BIN14O5 and a molecular weight of 998.74 g/mol. Its IUPAC name is (E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid
• PubChem CID: 157062183
• Molecular Formula: C44H56BIN14O5
• Molecular Weight: 998.74 g/mol
• Exact Mass: 998.37
• IUPAC Name: (E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid
• SMILES: CN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.COc1ccc(-c2nn([C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)cc1.Cc1ccc(B(O)O)cc1
• InChI: InChI=1S/C22H27N7O2.C15H20IN7O.C7H9BO2/c1-27(2)11-4-5-18(30)28-12-10-16(13-28)29-22-19(21(23)24-14-25-22)20(26-29)15-6-8-17(31-3)9-7-15;1-21(2)6-3-4-11(24)22-7-5-10(8-22)23-15-12(13(16)20-23)14(17)18-9-19-15;1-6-2-4-7(5-3-6)8(9)10/h4-9,14,16H,10-13H2,1-3H3,(H2,23,24,25);3-4,9-10H,5-8H2,1-2H3,(H2,17,18,19);2-5,9-10H,1H3/b5-4+;4-3+;/t16-;10-;/m11./s1
• InChIKey: ABLMQDCRFSLDEF-OZEPTTCSSA-N
• XLogP: 2.55
• TPSA: 236.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.74
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid?

The IUPAC name of (E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid (CID 157062183) is (E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid.

What is the SMILES notation for (E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid?

The canonical SMILES for (E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid is CN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.COc1ccc(-c2nn([C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)cc1.Cc1ccc(B(O)O)cc1.

What is the InChIKey of (E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid?

The InChIKey is ABLMQDCRFSLDEF-OZEPTTCSSA-N. The full InChI is InChI=1S/C22H27N7O2.C15H20IN7O.C7H9BO2/c1-27(2)11-4-5-18(30)28-12-10-16(13-28)29-22-19(21(23)24-14-25-22)20(26-29)15-6-8-17(31-3)9-7-15;1-21(2)6-3-4-11(24)22-7-5-10(8-22)23-15-12(13(16)20-23)14(17)18-9-19-15;1-6-2-4-7(5-3-6)8(9)10/h4-9,14,16H,10-13H2,1-3H3,(H2,23,24,25);3-4,9-10H,5-8H2,1-2H3,(H2,17,18,19);2-5,9-10H,1H3/b5-4+;4-3+;/t16-;10-;/m11./s1.

What are the key properties of (E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid?

(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid has a molecular weight of 998.74 g/mol, XLogP of 2.55, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(4-methylphenyl)boronic acid is sourced from PubChem (CID 157062183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).