tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid

C57H68Cl2N12O8 — CID 158338849

About tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid

tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid (PubChem CID 158338849) has the molecular formula C57H68Cl2N12O8 and a molecular weight of 1120.15 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid
• PubChem CID: 158338849
• Molecular Formula: C57H68Cl2N12O8
• Molecular Weight: 1120.15 g/mol
• Exact Mass: 1118.47
• IUPAC Name: tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid
• SMILES: CN(C)C/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(Cl)cc4)c23)C1.CN(C)C/C=C/C(=O)O.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(Cl)cc4)ccnc32)cc1
• InChI: InChI=1S/C29H32ClN5O4.C22H25ClN6O2.C6H11NO2/c1-29(2,3)39-28(36)34-16-14-21(18-34)32-26-25-24(38-23-11-7-20(30)8-12-23)13-15-31-27(25)35(33-26)17-19-5-9-22(37-4)10-6-19;1-28(2)12-3-4-19(30)29-13-10-16(14-29)25-22-20-18(9-11-24-21(20)26-27-22)31-17-7-5-15(23)6-8-17;1-7(2)5-3-4-6(8)9/h5-13,15,21H,14,16-18H2,1-4H3,(H,32,33);3-9,11,16H,10,12-14H2,1-2H3,(H2,24,25,26,27);3-4H,5H2,1-2H3,(H,8,9)/b;2*4-3+/t21-;16-;/m11./s1
• InChIKey: GQXLXCQWQQVPGV-JMWWHWRXSA-N
• XLogP: 10.08
• TPSA: 217.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.15
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid?

The IUPAC name of tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid (CID 158338849) is tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid.

What is the SMILES notation for tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid?

The canonical SMILES for tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid is CN(C)C/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(Cl)cc4)c23)C1.CN(C)C/C=C/C(=O)O.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(Cl)cc4)ccnc32)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid?

The InChIKey is GQXLXCQWQQVPGV-JMWWHWRXSA-N. The full InChI is InChI=1S/C29H32ClN5O4.C22H25ClN6O2.C6H11NO2/c1-29(2,3)39-28(36)34-16-14-21(18-34)32-26-25-24(38-23-11-7-20(30)8-12-23)13-15-31-27(25)35(33-26)17-19-5-9-22(37-4)10-6-19;1-28(2)12-3-4-19(30)29-13-10-16(14-29)25-22-20-18(9-11-24-21(20)26-27-22)31-17-7-5-15(23)6-8-17;1-7(2)5-3-4-6(8)9/h5-13,15,21H,14,16-18H2,1-4H3,(H,32,33);3-9,11,16H,10,12-14H2,1-2H3,(H2,24,25,26,27);3-4H,5H2,1-2H3,(H,8,9)/b;2*4-3+/t21-;16-;/m11./s1.

What are the key properties of tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid?

tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid has a molecular weight of 1120.15 g/mol, XLogP of 10.08, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid is sourced from PubChem (CID 158338849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).