3-[4-amino-6-(2-fluoroacetyl)-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

C52H63BF3N9O8 — CID 56840679

IUPAC3-[4-amino-6-(2-fluoroacetyl)-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(=O)CF)c(-c5ccc(C)cc5)c5c(N)ncnc54)=C(C)C2=C3)cc1
InChIInChI=1S/C52H63BF3N9O8/c1-34-10-12-38(13-11-34)47-48-50(57)61-33-62-51(48)63(49(47)44(66)32-54)25-8-26-73-52(69)60-24-28-72-30-29-71-27-23-59-45(67)9-6-5-7-22-58-46(68)21-19-41-35(2)43-31-39-16-20-42(37-14-17-40(70-4)18-15-37)65(39)53(55,56)64(43)36(41)3/h10-18,20,31,33H,5-9,19,21-30,32H2,1-4H3,(H,58,68)(H,59,67)(H,60,69)(H2,57,61,62)
InChIKeyFIQNVKYCDHSRTL-UHFFFAOYSA-N
MW1009.94 g/mol
LogP7.42
Rot. Bonds27

About 3-[4-amino-6-(2-fluoroacetyl)-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-(2-fluoroacetyl)-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 56840679) has the molecular formula C52H63BF3N9O8 and a molecular weight of 1009.94 g/mol. Its IUPAC name is 3-[4-amino-6-(2-fluoroacetyl)-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-(2-fluoroacetyl)-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 CID56840679
Molecular FormulaC52H63BF3N9O8
Molecular Weight1009.94 g/mol
Exact Mass1009.48
IUPAC Name3-[4-amino-6-(2-fluoroacetyl)-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(=O)CF)c(-c5ccc(C)cc5)c5c(N)ncnc54)=C(C)C2=C3)cc1
InChIInChI=1S/C52H63BF3N9O8/c1-34-10-12-38(13-11-34)47-48-50(57)61-33-62-51(48)63(49(47)44(66)32-54)25-8-26-73-52(69)60-24-28-72-30-29-71-27-23-59-45(67)9-6-5-7-22-58-46(68)21-19-41-35(2)43-31-39-16-20-42(37-14-17-40(70-4)18-15-37)65(39)53(55,56)64(43)36(41)3/h10-18,20,31,33H,5-9,19,21-30,32H2,1-4H3,(H,58,68)(H,59,67)(H,60,69)(H2,57,61,62)
InChIKeyFIQNVKYCDHSRTL-UHFFFAOYSA-N
XLogP7.42
TPSA205.96 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.94
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[4-amino-6-(2-fluoroacetyl)-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-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
2-(1-(4-Amino-6-(2-cyano-3-(isopropylamino)-3-oxoprop-1-enyl)-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 56840683
4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58272792
N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide
CID 123206257
N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[2-fluoro-12-(4-methoxyphenyl)-4,4,6-trimethyl-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraen-5-yl]propanoylamino]hexanamide
CID 173590366
Ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate
CID 129257850

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-(2-fluoroacetyl)-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-(2-fluoroacetyl)-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 56840679) is 3-[4-amino-6-(2-fluoroacetyl)-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-(2-fluoroacetyl)-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-(2-fluoroacetyl)-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(=O)CF)c(-c5ccc(C)cc5)c5c(N)ncnc54)=C(C)C2=C3)cc1.
What is the InChIKey of 3-[4-amino-6-(2-fluoroacetyl)-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 FIQNVKYCDHSRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63BF3N9O8/c1-34-10-12-38(13-11-34)47-48-50(57)61-33-62-51(48)63(49(47)44(66)32-54)25-8-26-73-52(69)60-24-28-72-30-29-71-27-23-59-45(67)9-6-5-7-22-58-46(68)21-19-41-35(2)43-31-39-16-20-42(37-14-17-40(70-4)18-15-37)65(39)53(55,56)64(43)36(41)3/h10-18,20,31,33H,5-9,19,21-30,32H2,1-4H3,(H,58,68)(H,59,67)(H,60,69)(H2,57,61,62).
What are the key properties of 3-[4-amino-6-(2-fluoroacetyl)-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-(2-fluoroacetyl)-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 1009.94 g/mol, XLogP of 7.42, 27 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-(2-fluoroacetyl)-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 56840679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).