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

C69H78N12O10 — CID 157322622

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

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(3-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-1-[(3R)-3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 157322622) has the molecular formula C69H78N12O10 and a molecular weight of 1235.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(3-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-1-[(3R)-3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(3-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-1-[(3R)-3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
• PubChem CID: 157322622
• Molecular Formula: C69H78N12O10
• Molecular Weight: 1235.46 g/mol
• Exact Mass: 1234.60
• IUPAC Name: tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(3-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-1-[(3R)-3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4cccc(Oc5ccccc5)c4)c23)C1.CN(C)C/C=C/C(=O)O.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4cccc(Oc5ccccc5)c4)ccnc32)cc1
• InChI: InChI=1S/C35H37N5O5.C28H30N6O3.C6H11NO2/c1-35(2,3)45-34(41)39-20-18-25(23-39)37-32-31-30(44-29-12-8-11-28(21-29)43-27-9-6-5-7-10-27)17-19-36-33(31)40(38-32)22-24-13-15-26(42-4)16-14-24;1-33(2)16-7-12-25(35)34-17-14-20(19-34)30-28-26-24(13-15-29-27(26)31-32-28)37-23-11-6-10-22(18-23)36-21-8-4-3-5-9-21;1-7(2)5-3-4-6(8)9/h5-17,19,21,25H,18,20,22-23H2,1-4H3,(H,37,38);3-13,15,18,20H,14,16-17,19H2,1-2H3,(H2,29,30,31,32);3-4H,5H2,1-2H3,(H,8,9)/b;12-7+;4-3+/t25-;20-;/m11./s1
• InChIKey: BEIRKPSPRITHHS-IFZQEKSKSA-N
• XLogP: 12.36
• TPSA: 236.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.46
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(3-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-1-[(3R)-3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (CID 157322622) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(3-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-1-[(3R)-3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

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

The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(3-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-1-[(3R)-3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4cccc(Oc5ccccc5)c4)c23)C1.CN(C)C/C=C/C(=O)O.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4cccc(Oc5ccccc5)c4)ccnc32)cc1.

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

The InChIKey is BEIRKPSPRITHHS-IFZQEKSKSA-N. The full InChI is InChI=1S/C35H37N5O5.C28H30N6O3.C6H11NO2/c1-35(2,3)45-34(41)39-20-18-25(23-39)37-32-31-30(44-29-12-8-11-28(21-29)43-27-9-6-5-7-10-27)17-19-36-33(31)40(38-32)22-24-13-15-26(42-4)16-14-24;1-33(2)16-7-12-25(35)34-17-14-20(19-34)30-28-26-24(13-15-29-27(26)31-32-28)37-23-11-6-10-22(18-23)36-21-8-4-3-5-9-21;1-7(2)5-3-4-6(8)9/h5-17,19,21,25H,18,20,22-23H2,1-4H3,(H,37,38);3-13,15,18,20H,14,16-17,19H2,1-2H3,(H2,29,30,31,32);3-4H,5H2,1-2H3,(H,8,9)/b;12-7+;4-3+/t25-;20-;/m11./s1.

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

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(3-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-1-[(3R)-3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 1235.46 g/mol, XLogP of 12.36, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(3-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-1-[(3R)-3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 157322622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).