4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide

C66H72N16O9 — CID 157109382

About 4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide

4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide (PubChem CID 157109382) has the molecular formula C66H72N16O9 and a molecular weight of 1233.40 g/mol. Its IUPAC name is 4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide
• PubChem CID: 157109382
• Molecular Formula: C66H72N16O9
• Molecular Weight: 1233.40 g/mol
• Exact Mass: 1232.57
• IUPAC Name: 4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(OC)ccn5)cc4)ccnc32)cc1.COc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCN(C(=O)/C=C/CN(C)C)C5)c34)cc2)c1
• InChI: InChI=1S/C37H40N8O5.C29H32N8O4/c1-43(2)20-5-6-33(46)44-21-17-27(24-44)40-35-34-31(16-19-39-36(34)45(42-35)23-25-7-11-28(48-3)12-8-25)50-29-13-9-26(10-14-29)37(47)41-32-22-30(49-4)15-18-38-32;1-36(2)15-4-5-25(38)37-16-12-20(18-37)32-28-26-23(11-14-31-27(26)34-35-28)41-21-8-6-19(7-9-21)29(39)33-24-17-22(40-3)10-13-30-24/h5-16,18-19,22,27H,17,20-21,23-24H2,1-4H3,(H,40,42)(H,38,41,47);4-11,13-14,17,20H,12,15-16,18H2,1-3H3,(H,30,33,39)(H2,31,32,34,35)/b6-5+;5-4+/t27-;20-/m11/s1
• InChIKey: AGQYOOOPECPGGO-FGWQUPQWSA-N
• XLogP: 8.60
• TPSA: 273.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.40
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	5
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 4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide?

The IUPAC name of 4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide (CID 157109382) is 4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide?

The canonical SMILES for 4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(OC)ccn5)cc4)ccnc32)cc1.COc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCN(C(=O)/C=C/CN(C)C)C5)c34)cc2)c1.

What is the InChIKey of 4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide?

The InChIKey is AGQYOOOPECPGGO-FGWQUPQWSA-N. The full InChI is InChI=1S/C37H40N8O5.C29H32N8O4/c1-43(2)20-5-6-33(46)44-21-17-27(24-44)40-35-34-31(16-19-39-36(34)45(42-35)23-25-7-11-28(48-3)12-8-25)50-29-13-9-26(10-14-29)37(47)41-32-22-30(49-4)15-18-38-32;1-36(2)15-4-5-25(38)37-16-12-20(18-37)32-28-26-23(11-14-31-27(26)34-35-28)41-21-8-6-19(7-9-21)29(39)33-24-17-22(40-3)10-13-30-24/h5-16,18-19,22,27H,17,20-21,23-24H2,1-4H3,(H,40,42)(H,38,41,47);4-11,13-14,17,20H,12,15-16,18H2,1-3H3,(H,30,33,39)(H2,31,32,34,35)/b6-5+;5-4+/t27-;20-/m11/s1.

What are the key properties of 4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide?

4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide has a molecular weight of 1233.40 g/mol, XLogP of 8.60, 23 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide;4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 157109382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).