3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C85H97F6N13O9Si2 — CID 123300519

IUPAC3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OC(C)(C)CCOC(C)(C)CCCNC(=O)c6ccc([Si](C)(C)O[Si](C)(C)c7ccc(C(=O)NC(C)(C)CCOC(C)(C)CCNC(=O)c8cccc(-c9cc(Nc%10ccc(OC(F)(F)F)cc%10)ncn9)c8)cc7)cc6)c5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C85H97F6N13O9Si2/c1-55-19-20-61(77(107)100-65-46-63(84(86,87)88)47-66(48-65)104-52-56(2)98-54-104)45-72(55)102-79-95-39-33-71(101-79)62-44-68(51-92-50-62)111-83(9,10)37-42-110-81(5,6)34-16-38-93-75(105)57-21-29-69(30-22-57)114(11,12)113-115(13,14)70-31-23-58(24-32-70)78(108)103-80(3,4)36-41-109-82(7,8)35-40-94-76(106)60-18-15-17-59(43-60)73-49-74(97-53-96-73)99-64-25-27-67(28-26-64)112-85(89,90)91/h15,17-33,39,43-54H,16,34-38,40-42H2,1-14H3,(H,93,105)(H,94,106)(H,100,107)(H,103,108)(H,95,101,102)(H,96,97,99)
InChIKeyUCIWLSORQQOQIV-UHFFFAOYSA-N
MW1614.95 g/mol
LogP17.06
Rot. Bonds35

About 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 123300519) has the molecular formula C85H97F6N13O9Si2 and a molecular weight of 1614.95 g/mol. Its IUPAC name is 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID123300519
Molecular FormulaC85H97F6N13O9Si2
Molecular Weight1614.95 g/mol
Exact Mass1613.70
IUPAC Name3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OC(C)(C)CCOC(C)(C)CCCNC(=O)c6ccc([Si](C)(C)O[Si](C)(C)c7ccc(C(=O)NC(C)(C)CCOC(C)(C)CCNC(=O)c8cccc(-c9cc(Nc%10ccc(OC(F)(F)F)cc%10)ncn9)c8)cc7)cc6)c5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C85H97F6N13O9Si2/c1-55-19-20-61(77(107)100-65-46-63(84(86,87)88)47-66(48-65)104-52-56(2)98-54-104)45-72(55)102-79-95-39-33-71(101-79)62-44-68(51-92-50-62)111-83(9,10)37-42-110-81(5,6)34-16-38-93-75(105)57-21-29-69(30-22-57)114(11,12)113-115(13,14)70-31-23-58(24-32-70)78(108)103-80(3,4)36-41-109-82(7,8)35-40-94-76(106)60-18-15-17-59(43-60)73-49-74(97-53-96-73)99-64-25-27-67(28-26-64)112-85(89,90)91/h15,17-33,39,43-54H,16,34-38,40-42H2,1-14H3,(H,93,105)(H,94,106)(H,100,107)(H,103,108)(H,95,101,102)(H,96,97,99)
InChIKeyUCIWLSORQQOQIV-UHFFFAOYSA-N
XLogP17.06
TPSA268.88 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001614.95
LogP ≤ 517.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

US9670214, Table 16.67
CID 58560890
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 71165205
N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide
CID 90936133
3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide
CID 90990081
3-(fluoromethyl)-N-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)benzamide
CID 117801792
3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 118226030
3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 118226031
3-[[4-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridin-3-yl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 118226109
(1R,2R,4R)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118226110
(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118226133
3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 118226224
(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]pyridin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118226235

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 123300519) is 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OC(C)(C)CCOC(C)(C)CCCNC(=O)c6ccc([Si](C)(C)O[Si](C)(C)c7ccc(C(=O)NC(C)(C)CCOC(C)(C)CCNC(=O)c8cccc(-c9cc(Nc%10ccc(OC(F)(F)F)cc%10)ncn9)c8)cc7)cc6)c5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UCIWLSORQQOQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H97F6N13O9Si2/c1-55-19-20-61(77(107)100-65-46-63(84(86,87)88)47-66(48-65)104-52-56(2)98-54-104)45-72(55)102-79-95-39-33-71(101-79)62-44-68(51-92-50-62)111-83(9,10)37-42-110-81(5,6)34-16-38-93-75(105)57-21-29-69(30-22-57)114(11,12)113-115(13,14)70-31-23-58(24-32-70)78(108)103-80(3,4)36-41-109-82(7,8)35-40-94-76(106)60-18-15-17-59(43-60)73-49-74(97-53-96-73)99-64-25-27-67(28-26-64)112-85(89,90)91/h15,17-33,39,43-54H,16,34-38,40-42H2,1-14H3,(H,93,105)(H,94,106)(H,100,107)(H,103,108)(H,95,101,102)(H,96,97,99).
What are the key properties of 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1614.95 g/mol, XLogP of 17.06, 35 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[2-methyl-4-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]butan-2-yl]oxybutan-2-yl]carbamoyl]phenyl]silyl]oxy-dimethylsilyl]benzoyl]amino]-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 123300519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).