3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide

C61H63ClN12O9 — CID 176678928

IUPAC3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide
SMILESCN(CCOCCC(=O)NCCOc1ccc(-c2ccc(-c3nc4nc(OC5COC6C(O)COC56)[nH]c4cc3Cl)cc2)cc1)C(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C61H63ClN12O9/c1-61(2,31-41(32-63)59(77)73-25-7-8-42(33-73)74-58-51(56(64)66-36-67-58)53(71-74)40-17-21-45(22-18-40)82-44-9-5-4-6-10-44)72(3)26-29-78-27-23-50(76)65-24-28-79-43-19-15-38(16-20-43)37-11-13-39(14-12-37)52-46(62)30-47-57(69-52)70-60(68-47)83-49-35-81-54-48(75)34-80-55(49)54/h4-6,9-22,30-31,36,42,48-49,54-55,75H,7-8,23-29,33-35H2,1-3H3,(H,65,76)(H2,64,66,67)(H,68,69,70)/b41-31+/t42-,48?,49?,54?,55?/m1/s1
InChIKeyIOKYUZFMYSAGIP-MUVSCIKVSA-N
MW1143.70 g/mol
LogP7.96
Rot. Bonds21

About 3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide

3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide (PubChem CID 176678928) has the molecular formula C61H63ClN12O9 and a molecular weight of 1143.70 g/mol. Its IUPAC name is 3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide
PubChem CID176678928
Molecular FormulaC61H63ClN12O9
Molecular Weight1143.70 g/mol
Exact Mass1142.45
IUPAC Name3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide
SMILESCN(CCOCCC(=O)NCCOc1ccc(-c2ccc(-c3nc4nc(OC5COC6C(O)COC56)[nH]c4cc3Cl)cc2)cc1)C(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C61H63ClN12O9/c1-61(2,31-41(32-63)59(77)73-25-7-8-42(33-73)74-58-51(56(64)66-36-67-58)53(71-74)40-17-21-45(22-18-40)82-44-9-5-4-6-10-44)72(3)26-29-78-27-23-50(76)65-24-28-79-43-19-15-38(16-20-43)37-11-13-39(14-12-37)52-46(62)30-47-57(69-52)70-60(68-47)83-49-35-81-54-48(75)34-80-55(49)54/h4-6,9-22,30-31,36,42,48-49,54-55,75H,7-8,23-29,33-35H2,1-3H3,(H,65,76)(H2,64,66,67)(H,68,69,70)/b41-31+/t42-,48?,49?,54?,55?/m1/s1
InChIKeyIOKYUZFMYSAGIP-MUVSCIKVSA-N
XLogP7.96
TPSA263.24 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.70
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide with MolForge

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Related Compounds

(E)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(3-hydroxyazetidin-1-yl)-4-methylpent-2-enenitrile
CID 90003671
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methylpent-2-enenitrile
CID 73388478
(Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile
CID 90003658
(E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpent-2-enenitrile
CID 73388977
(E)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
CID 73388819
(Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile
CID 71015299
2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-hydroxy-4,4-dimethylpent-2-enenitrile
CID 90003675
2-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
CID 166667072
2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 90001848
(Z)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 90001846
4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylic acid
CID 90002906
2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pent-2-enenitrile
CID 123494783

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide?
The IUPAC name of 3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide (CID 176678928) is 3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide.
What is the SMILES notation for 3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide?
The canonical SMILES for 3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide is CN(CCOCCC(=O)NCCOc1ccc(-c2ccc(-c3nc4nc(OC5COC6C(O)COC56)[nH]c4cc3Cl)cc2)cc1)C(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide?
The InChIKey is IOKYUZFMYSAGIP-MUVSCIKVSA-N. The full InChI is InChI=1S/C61H63ClN12O9/c1-61(2,31-41(32-63)59(77)73-25-7-8-42(33-73)74-58-51(56(64)66-36-67-58)53(71-74)40-17-21-45(22-18-40)82-44-9-5-4-6-10-44)72(3)26-29-78-27-23-50(76)65-24-28-79-43-19-15-38(16-20-43)37-11-13-39(14-12-37)52-46(62)30-47-57(69-52)70-60(68-47)83-49-35-81-54-48(75)34-80-55(49)54/h4-6,9-22,30-31,36,42,48-49,54-55,75H,7-8,23-29,33-35H2,1-3H3,(H,65,76)(H2,64,66,67)(H,68,69,70)/b41-31+/t42-,48?,49?,54?,55?/m1/s1.
What are the key properties of 3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide?
3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide has a molecular weight of 1143.70 g/mol, XLogP of 7.96, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(E)-5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]-methylamino]ethoxy]-N-[2-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]propanamide is sourced from PubChem (CID 176678928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).