4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C65H68N14O7 — CID 144629583

IUPAC4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCOCCN(C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCOCc1cccc(Oc2ccc(-c3c(C#N)n([C@@H]4CCN(C(=O)/C=C/CN(C)[C@@H]5CCOC5)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C65H68N14O7/c1-74(49-25-32-83-41-49)26-7-13-56(80)76-28-23-47(38-76)78-55(37-67)59(61-63(69)71-43-73-65(61)78)46-17-21-52(22-18-46)86-53-12-6-9-44(35-53)40-84-34-31-75(30-33-82-2)27-8-14-57(81)77-29-24-48(39-77)79-54(36-66)58(60-62(68)70-42-72-64(60)79)45-15-19-51(20-16-45)85-50-10-4-3-5-11-50/h3-22,35,42-43,47-49H,23-34,38-41H2,1-2H3,(H2,68,70,72)(H2,69,71,73)/b13-7+,14-8+/t47-,48-,49-/m1/s1
InChIKeyCXANBUQQZZAWGC-BWRLXNDYSA-N
MW1157.35 g/mol
LogP8.55
Rot. Bonds23

About 4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile

4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 144629583) has the molecular formula C65H68N14O7 and a molecular weight of 1157.35 g/mol. Its IUPAC name is 4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID144629583
Molecular FormulaC65H68N14O7
Molecular Weight1157.35 g/mol
Exact Mass1156.54
IUPAC Name4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCOCCN(C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCOCc1cccc(Oc2ccc(-c3c(C#N)n([C@@H]4CCN(C(=O)/C=C/CN(C)[C@@H]5CCOC5)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C65H68N14O7/c1-74(49-25-32-83-41-49)26-7-13-56(80)76-28-23-47(38-76)78-55(37-67)59(61-63(69)71-43-73-65(61)78)46-17-21-52(22-18-46)86-53-12-6-9-44(35-53)40-84-34-31-75(30-33-82-2)27-8-14-57(81)77-29-24-48(39-77)79-54(36-66)58(60-62(68)70-42-72-64(60)79)45-15-19-51(20-16-45)85-50-10-4-3-5-11-50/h3-22,35,42-43,47-49H,23-34,38-41H2,1-2H3,(H2,68,70,72)(H2,69,71,73)/b13-7+,14-8+/t47-,48-,49-/m1/s1
InChIKeyCXANBUQQZZAWGC-BWRLXNDYSA-N
XLogP8.55
TPSA254.29 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.35
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 144629583) is 4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile is COCCN(C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCOCc1cccc(Oc2ccc(-c3c(C#N)n([C@@H]4CCN(C(=O)/C=C/CN(C)[C@@H]5CCOC5)C4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is CXANBUQQZZAWGC-BWRLXNDYSA-N. The full InChI is InChI=1S/C65H68N14O7/c1-74(49-25-32-83-41-49)26-7-13-56(80)76-28-23-47(38-76)78-55(37-67)59(61-63(69)71-43-73-65(61)78)46-17-21-52(22-18-46)86-53-12-6-9-44(35-53)40-84-34-31-75(30-33-82-2)27-8-14-57(81)77-29-24-48(39-77)79-54(36-66)58(60-62(68)70-42-72-64(60)79)45-15-19-51(20-16-45)85-50-10-4-3-5-11-50/h3-22,35,42-43,47-49H,23-34,38-41H2,1-2H3,(H2,68,70,72)(H2,69,71,73)/b13-7+,14-8+/t47-,48-,49-/m1/s1.
What are the key properties of 4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 1157.35 g/mol, XLogP of 8.55, 23 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(3R)-1-[(E)-4-[2-[[3-[4-[4-amino-6-cyano-7-[(3R)-1-[(E)-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]methoxy]ethyl-(2-methoxyethyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 144629583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).