Tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide

C₇₃H₈₂N₁₆O₁₀ — CID 159628445

About Tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide

Tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide (PubChem CID 159628445) has the molecular formula C₇₃H₈₂N₁₆O₁₀ and a molecular weight of 1343.56 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: Tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide
• PubChem CID: 159628445
• Molecular Formula: C₇₃H₈₂N₁₆O₁₀
• Molecular Weight: 1343.56 g/mol
• Exact Mass: 1342.64
• IUPAC Name: tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide
• SMILES: CN(C/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5ccccn5)cc4)c23)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5ccccn5)cc4)ccnc32)cc1
• InChI: InChI=1S/C35H37N7O5.C30H32N8O3.C8H13NO2/c1-35(2,3)47-34(44)41-20-17-25(22-41)38-31-30-28(16-19-37-32(30)42(40-31)21-23-8-12-26(45-4)13-9-23)46-27-14-10-24(11-15-27)33(43)39-29-7-5-6-18-36-29;1-37(22-9-10-22)17-4-6-26(39)38-18-14-21(19-38)33-29-27-24(13-16-32-28(27)35-36-29)41-23-11-7-20(8-12-23)30(40)34-25-5-2-3-15-31-25;1-9(7-4-5-7)6-2-3-8(10)11/h5-16,18-19,25H,17,20-22H2,1-4H3,(H,38,40)(H,36,39,43);2-8,11-13,15-16,21-22H,9-10,14,17-19H2,1H3,(H,31,34,40)(H2,32,33,35,36);2-3,7H,4-6H2,1H3,(H,10,11)/b;6-4+;3-2+/t25-;21-;/m11./s1
• InChIKey: MOUNHOHWVFHCDL-QBIYEZAGSA-N
• XLogP: 11.13
• TPSA: 301.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1343.56
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide?

The IUPAC name of Tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide (CID 159628445) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for Tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide?

The canonical SMILES for Tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide is CN(C/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5ccccn5)cc4)c23)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5ccccn5)cc4)ccnc32)cc1.

What is the InChIKey of Tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide?

The InChIKey is MOUNHOHWVFHCDL-QBIYEZAGSA-N. The full InChI is InChI=1S/C35H37N7O5.C30H32N8O3.C8H13NO2/c1-35(2,3)47-34(44)41-20-17-25(22-41)38-31-30-28(16-19-37-32(30)42(40-31)21-23-8-12-26(45-4)13-9-23)46-27-14-10-24(11-15-27)33(43)39-29-7-5-6-18-36-29;1-37(22-9-10-22)17-4-6-26(39)38-18-14-21(19-38)33-29-27-24(13-16-32-28(27)35-36-29)41-23-11-7-20(8-12-23)30(40)34-25-5-2-3-15-31-25;1-9(7-4-5-7)6-2-3-8(10)11/h5-16,18-19,25H,17,20-22H2,1-4H3,(H,38,40)(H,36,39,43);2-8,11-13,15-16,21-22H,9-10,14,17-19H2,1H3,(H,31,34,40)(H2,32,33,35,36);2-3,7H,4-6H2,1H3,(H,10,11)/b;6-4+;3-2+/t25-;21-;/m11./s1.

What are the key properties of Tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide?

Tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide has a molecular weight of 1343.56 g/mol, XLogP of 11.13, 23 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyridin-2-ylcarbamoyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 159628445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159628445 — identifiers, structure, computed properties (public domain)

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