3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate

C57H70BF2N11O8 — CID 56840683

IUPAC3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
SMILESCOc1ccc(-c2ccc3n2[B-](F)(F)[N+]2=C(C)C(CCC(=O)NCCCCCC(=O)NCCOCCOCCNC(=O)OCCCn4c(/C=C(\C#N)C(=O)NC(C)C)c(-c5ccc(C)cc5)c5c(N)ncnc54)=C(C)C2=C3)cc1
InChIInChI=1S/C57H70BF2N11O8/c1-37(2)68-56(74)43(35-61)33-49-52(42-14-12-38(3)13-15-42)53-54(62)66-36-67-55(53)69(49)27-10-28-79-57(75)65-26-30-78-32-31-77-29-25-64-50(72)11-8-7-9-24-63-51(73)23-21-46-39(4)48-34-44-18-22-47(41-16-19-45(76-6)20-17-41)71(44)58(59,60)70(48)40(46)5/h12-20,22,33-34,36-37H,7-11,21,23-32H2,1-6H3,(H,63,73)(H,64,72)(H,65,75)(H,68,74)(H2,62,66,67)/b43-33+
InChIKeyMZUYFXALVPHBKH-FXLOMAGBSA-N
MW1086.06 g/mol
LogP7.70
Rot. Bonds28

About 3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate

3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 56840683) has the molecular formula C57H70BF2N11O8 and a molecular weight of 1086.06 g/mol. Its IUPAC name is 3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
PubChem CID56840683
Molecular FormulaC57H70BF2N11O8
Molecular Weight1086.06 g/mol
Exact Mass1085.55
IUPAC Name3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
SMILESCOc1ccc(-c2ccc3n2[B-](F)(F)[N+]2=C(C)C(CCC(=O)NCCCCCC(=O)NCCOCCOCCNC(=O)OCCCn4c(/C=C(\C#N)C(=O)NC(C)C)c(-c5ccc(C)cc5)c5c(N)ncnc54)=C(C)C2=C3)cc1
InChIInChI=1S/C57H70BF2N11O8/c1-37(2)68-56(74)43(35-61)33-49-52(42-14-12-38(3)13-15-42)53-54(62)66-36-67-55(53)69(49)27-10-28-79-57(75)65-26-30-78-32-31-77-29-25-64-50(72)11-8-7-9-24-63-51(73)23-21-46-39(4)48-34-44-18-22-47(41-16-19-45(76-6)20-17-41)71(44)58(59,60)70(48)40(46)5/h12-20,22,33-34,36-37H,7-11,21,23-32H2,1-6H3,(H,63,73)(H,64,72)(H,65,75)(H,68,74)(H2,62,66,67)/b43-33+
InChIKeyMZUYFXALVPHBKH-FXLOMAGBSA-N
XLogP7.70
TPSA241.78 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.06
LogP ≤ 57.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Related Compounds

2-(1-(4-Amino-6-(2-fluoroacetyl)-5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5,16,23-trioxo-4,9,12-trioxa-6,15,22-triazapentacosan-25-yl)-5,5-difluoro-7-(4-methoxyphenyl)-1,3-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
CID 56840679
2-(1-(4-Amino-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5,16,23-trioxo-4,9,12-trioxa-6,15,22-triazapentacosan-25-yl)-5,5-difluoro-7-(4-methoxyphenyl)-1,3-dimethyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide
CID 56840680
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3S)-1-[[4-[(4-amino-2-butoxy-6-cyanopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-methoxyphenyl]methyl]pyrrolidin-3-yl]carbamate
CID 156224447

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of 3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate (CID 56840683) is 3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for 3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for 3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate is COc1ccc(-c2ccc3n2[B-](F)(F)[N+]2=C(C)C(CCC(=O)NCCCCCC(=O)NCCOCCOCCNC(=O)OCCCn4c(/C=C(\C#N)C(=O)NC(C)C)c(-c5ccc(C)cc5)c5c(N)ncnc54)=C(C)C2=C3)cc1.
What is the InChIKey of 3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is MZUYFXALVPHBKH-FXLOMAGBSA-N. The full InChI is InChI=1S/C57H70BF2N11O8/c1-37(2)68-56(74)43(35-61)33-49-52(42-14-12-38(3)13-15-42)53-54(62)66-36-67-55(53)69(49)27-10-28-79-57(75)65-26-30-78-32-31-77-29-25-64-50(72)11-8-7-9-24-63-51(73)23-21-46-39(4)48-34-44-18-22-47(41-16-19-45(76-6)20-17-41)71(44)58(59,60)70(48)40(46)5/h12-20,22,33-34,36-37H,7-11,21,23-32H2,1-6H3,(H,63,73)(H,64,72)(H,65,75)(H,68,74)(H2,62,66,67)/b43-33+.
What are the key properties of 3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate?
3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1086.06 g/mol, XLogP of 7.70, 28 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propyl N-[2-[2-[2-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 56840683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).