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

C74H80N16O9 — CID 158345087

IUPAC4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide
SMILESCN(C/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(OC6CC6)ccn5)cc4)c23)C1)C1CC1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)/C=C/CN(C)C4CC4)C3)c3c(Oc4ccc(C(=O)Nc5cc(OC6CC6)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C41H44N8O5.C33H36N8O4/c1-47(30-9-10-30)22-3-4-37(50)48-23-19-29(26-48)44-39-38-35(18-21-43-40(38)49(46-39)25-27-5-11-31(52-2)12-6-27)54-33-13-7-28(8-14-33)41(51)45-36-24-34(17-20-42-36)53-32-15-16-32;1-40(23-6-7-23)17-2-3-29(42)41-18-14-22(20-41)36-32-30-27(13-16-35-31(30)38-39-32)45-25-8-4-21(5-9-25)33(43)37-28-19-26(12-15-34-28)44-24-10-11-24/h3-8,11-14,17-18,20-21,24,29-30,32H,9-10,15-16,19,22-23,25-26H2,1-2H3,(H,44,46)(H,42,45,51);2-5,8-9,12-13,15-16,19,22-24H,6-7,10-11,14,17-18,20H2,1H3,(H,34,37,43)(H2,35,36,38,39)/b4-3+;3-2+/t29-;22-/m11/s1
InChIKeyGRQDHRZBHDSXMI-ZDOGAMHHSA-N
MW1337.56 g/mol
LogP10.73
Rot. Bonds27

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

4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide (PubChem CID 158345087) has the molecular formula C74H80N16O9 and a molecular weight of 1337.56 g/mol. Its IUPAC name is 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide
PubChem CID158345087
Molecular FormulaC74H80N16O9
Molecular Weight1337.56 g/mol
Exact Mass1336.63
IUPAC Name4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide
SMILESCN(C/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(OC6CC6)ccn5)cc4)c23)C1)C1CC1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)/C=C/CN(C)C4CC4)C3)c3c(Oc4ccc(C(=O)Nc5cc(OC6CC6)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C41H44N8O5.C33H36N8O4/c1-47(30-9-10-30)22-3-4-37(50)48-23-19-29(26-48)44-39-38-35(18-21-43-40(38)49(46-39)25-27-5-11-31(52-2)12-6-27)54-33-13-7-28(8-14-33)41(51)45-36-24-34(17-20-42-36)53-32-15-16-32;1-40(23-6-7-23)17-2-3-29(42)41-18-14-22(20-41)36-32-30-27(13-16-35-31(30)38-39-32)45-25-8-4-21(5-9-25)33(43)37-28-19-26(12-15-34-28)44-24-10-11-24/h3-8,11-14,17-18,20-21,24,29-30,32H,9-10,15-16,19,22-23,25-26H2,1-2H3,(H,44,46)(H,42,45,51);2-5,8-9,12-13,15-16,19,22-24H,6-7,10-11,14,17-18,20H2,1H3,(H,34,37,43)(H2,35,36,38,39)/b4-3+;3-2+/t29-;22-/m11/s1
InChIKeyGRQDHRZBHDSXMI-ZDOGAMHHSA-N
XLogP10.73
TPSA273.57 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.56
LogP ≤ 510.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171482731
5-[18-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-18-oxooctadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171482738
5-[12-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171482741
5-[16-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-16-oxohexadecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171482743
5-[8-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-8-oxooctoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172442696
5-[6-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172445836
5-[5-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172450009
5-[4-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172450449
5-[7-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxoheptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172460105
5-[10-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-10-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172462994
4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623166
4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623198

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide?
The IUPAC name of 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide (CID 158345087) is 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide?
The canonical SMILES for 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide is CN(C/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(OC6CC6)ccn5)cc4)c23)C1)C1CC1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)/C=C/CN(C)C4CC4)C3)c3c(Oc4ccc(C(=O)Nc5cc(OC6CC6)ccn5)cc4)ccnc32)cc1.
What is the InChIKey of 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide?
The InChIKey is GRQDHRZBHDSXMI-ZDOGAMHHSA-N. The full InChI is InChI=1S/C41H44N8O5.C33H36N8O4/c1-47(30-9-10-30)22-3-4-37(50)48-23-19-29(26-48)44-39-38-35(18-21-43-40(38)49(46-39)25-27-5-11-31(52-2)12-6-27)54-33-13-7-28(8-14-33)41(51)45-36-24-34(17-20-42-36)53-32-15-16-32;1-40(23-6-7-23)17-2-3-29(42)41-18-14-22(20-41)36-32-30-27(13-16-35-31(30)38-39-32)45-25-8-4-21(5-9-25)33(43)37-28-19-26(12-15-34-28)44-24-10-11-24/h3-8,11-14,17-18,20-21,24,29-30,32H,9-10,15-16,19,22-23,25-26H2,1-2H3,(H,44,46)(H,42,45,51);2-5,8-9,12-13,15-16,19,22-24H,6-7,10-11,14,17-18,20H2,1H3,(H,34,37,43)(H2,35,36,38,39)/b4-3+;3-2+/t29-;22-/m11/s1.
What are the key properties of 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide?
4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide has a molecular weight of 1337.56 g/mol, XLogP of 10.73, 27 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-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyloxy-2-pyridinyl)benzamide;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-(4-cyclopropyloxy-2-pyridinyl)benzamide is sourced from PubChem (CID 158345087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).