N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide

C50H71F3N8O7Si2 — CID 137154919

IUPACN-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide
SMILESCC(C)c1cc(/C(=N/c2ccc(CN3CCN(Cc4ccc(C(=O)Nc5ccn(C6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6(F)F)c(=O)n5)cc4)CC3)c(F)c2)NN)c(O)cc1O
InChIInChI=1S/C50H71F3N8O7Si2/c1-31(2)36-26-37(40(63)27-39(36)62)44(58-54)55-35-18-17-34(38(51)25-35)29-60-23-21-59(22-24-60)28-32-13-15-33(16-14-32)45(64)56-42-19-20-61(47(65)57-42)46-50(52,53)43(68-70(11,12)49(6,7)8)41(67-46)30-66-69(9,10)48(3,4)5/h13-20,25-27,31,41,43,46,62-63H,21-24,28-30,54H2,1-12H3,(H,55,58)(H,56,57,64,65)
InChIKeyFYAZMAKEKKHNKA-UHFFFAOYSA-N
MW1009.33 g/mol
LogP8.97
Rot. Bonds15

About N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide

N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide (PubChem CID 137154919) has the molecular formula C50H71F3N8O7Si2 and a molecular weight of 1009.33 g/mol. Its IUPAC name is N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide
PubChem CID137154919
Molecular FormulaC50H71F3N8O7Si2
Molecular Weight1009.33 g/mol
Exact Mass1008.49
IUPAC NameN-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide
SMILESCC(C)c1cc(/C(=N/c2ccc(CN3CCN(Cc4ccc(C(=O)Nc5ccn(C6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6(F)F)c(=O)n5)cc4)CC3)c(F)c2)NN)c(O)cc1O
InChIInChI=1S/C50H71F3N8O7Si2/c1-31(2)36-26-37(40(63)27-39(36)62)44(58-54)55-35-18-17-34(38(51)25-35)29-60-23-21-59(22-24-60)28-32-13-15-33(16-14-32)45(64)56-42-19-20-61(47(65)57-42)46-50(52,53)43(68-70(11,12)49(6,7)8)41(67-46)30-66-69(9,10)48(3,4)5/h13-20,25-27,31,41,43,46,62-63H,21-24,28-30,54H2,1-12H3,(H,55,58)(H,56,57,64,65)
InChIKeyFYAZMAKEKKHNKA-UHFFFAOYSA-N
XLogP8.97
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.33
LogP ≤ 58.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide with MolForge

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Related Compounds

N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide
CID 140760184
tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate
CID 140760176
[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 137030974
N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]acetamide
CID 144840292
N-[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 144840271
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate
CID 88580032
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide
CID 137132976
N-[1-[(2R,4R,5R)-3,3-difluoro-4-methyl-5-propan-2-yloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 66804490
N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide
CID 155636518
4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R)-4-(3,5-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 155624116
4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 159651304
2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 163197676

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide (CID 137154919) is N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide is CC(C)c1cc(/C(=N/c2ccc(CN3CCN(Cc4ccc(C(=O)Nc5ccn(C6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6(F)F)c(=O)n5)cc4)CC3)c(F)c2)NN)c(O)cc1O.
What is the InChIKey of N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is FYAZMAKEKKHNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H71F3N8O7Si2/c1-31(2)36-26-37(40(63)27-39(36)62)44(58-54)55-35-18-17-34(38(51)25-35)29-60-23-21-59(22-24-60)28-32-13-15-33(16-14-32)45(64)56-42-19-20-61(47(65)57-42)46-50(52,53)43(68-70(11,12)49(6,7)8)41(67-46)30-66-69(9,10)48(3,4)5/h13-20,25-27,31,41,43,46,62-63H,21-24,28-30,54H2,1-12H3,(H,55,58)(H,56,57,64,65).
What are the key properties of N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide?
N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 1009.33 g/mol, XLogP of 8.97, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-[[4-[[4-[[(2,4-dihydroxy-5-propan-2-ylphenyl)-hydrazinylmethylidene]amino]-2-fluorophenyl]methyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 137154919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).