3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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

C86H99F6N13O9Si2 — CID 123566530

IUPAC3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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
SMILESCCC(C)(CCNC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1)OCCC(C)(C)NC(=O)c1ccc([Si](C)(C)O[Si](C)(C)c2ccc(C(=O)NCCCC(C)(C)OCCC(C)(C)Oc3cncc(-c4ccnc(Nc5cc(C(=O)Nc6cc(-n7cnc(C)c7)cc(C(F)(F)F)c6)ccc5C)n4)c3)cc2)cc1
InChIInChI=1S/C86H99F6N13O9Si2/c1-15-84(10,36-41-95-77(107)61-19-16-18-60(44-61)74-50-75(98-54-97-74)100-65-26-28-68(29-27-65)113-86(90,91)92)111-42-37-81(4,5)104-79(109)59-24-32-71(33-25-59)116(13,14)114-115(11,12)70-30-22-58(23-31-70)76(106)94-39-17-35-82(6,7)110-43-38-83(8,9)112-69-45-63(51-93-52-69)72-34-40-96-80(102-72)103-73-46-62(21-20-56(73)2)78(108)101-66-47-64(85(87,88)89)48-67(49-66)105-53-57(3)99-55-105/h16,18-34,40,44-55H,15,17,35-39,41-43H2,1-14H3,(H,94,106)(H,95,107)(H,101,108)(H,104,109)(H,96,102,103)(H,97,98,100)
InChIKeyDCJBJKBYUUJSOB-UHFFFAOYSA-N
MW1628.98 g/mol
LogP17.45
Rot. Bonds36

About 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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 123566530) has the molecular formula C86H99F6N13O9Si2 and a molecular weight of 1628.98 g/mol. Its IUPAC name is 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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 CID123566530
Molecular FormulaC86H99F6N13O9Si2
Molecular Weight1628.98 g/mol
Exact Mass1627.71
IUPAC Name3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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
SMILESCCC(C)(CCNC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1)OCCC(C)(C)NC(=O)c1ccc([Si](C)(C)O[Si](C)(C)c2ccc(C(=O)NCCCC(C)(C)OCCC(C)(C)Oc3cncc(-c4ccnc(Nc5cc(C(=O)Nc6cc(-n7cnc(C)c7)cc(C(F)(F)F)c6)ccc5C)n4)c3)cc2)cc1
InChIInChI=1S/C86H99F6N13O9Si2/c1-15-84(10,36-41-95-77(107)61-19-16-18-60(44-61)74-50-75(98-54-97-74)100-65-26-28-68(29-27-65)113-86(90,91)92)111-42-37-81(4,5)104-79(109)59-24-32-71(33-25-59)116(13,14)114-115(11,12)70-30-22-58(23-31-70)76(106)94-39-17-35-82(6,7)110-43-38-83(8,9)112-69-45-63(51-93-52-69)72-34-40-96-80(102-72)103-73-46-62(21-20-56(73)2)78(108)101-66-47-64(85(87,88)89)48-67(49-66)105-53-57(3)99-55-105/h16,18-34,40,44-55H,15,17,35-39,41-43H2,1-14H3,(H,94,106)(H,95,107)(H,101,108)(H,104,109)(H,96,102,103)(H,97,98,100)
InChIKeyDCJBJKBYUUJSOB-UHFFFAOYSA-N
XLogP17.45
TPSA268.88 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001628.98
LogP ≤ 517.45
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-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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 123566530) is 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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 CCC(C)(CCNC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1)OCCC(C)(C)NC(=O)c1ccc([Si](C)(C)O[Si](C)(C)c2ccc(C(=O)NCCCC(C)(C)OCCC(C)(C)Oc3cncc(-c4ccnc(Nc5cc(C(=O)Nc6cc(-n7cnc(C)c7)cc(C(F)(F)F)c6)ccc5C)n4)c3)cc2)cc1.
What is the InChIKey of 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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 DCJBJKBYUUJSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H99F6N13O9Si2/c1-15-84(10,36-41-95-77(107)61-19-16-18-60(44-61)74-50-75(98-54-97-74)100-65-26-28-68(29-27-65)113-86(90,91)92)111-42-37-81(4,5)104-79(109)59-24-32-71(33-25-59)116(13,14)114-115(11,12)70-30-22-58(23-31-70)76(106)94-39-17-35-82(6,7)110-43-38-83(8,9)112-69-45-63(51-93-52-69)72-34-40-96-80(102-72)103-73-46-62(21-20-56(73)2)78(108)101-66-47-64(85(87,88)89)48-67(49-66)105-53-57(3)99-55-105/h16,18-34,40,44-55H,15,17,35-39,41-43H2,1-14H3,(H,94,106)(H,95,107)(H,101,108)(H,104,109)(H,96,102,103)(H,97,98,100).
What are the key properties of 3-[[4-[5-[4-[5-[[4-[[dimethyl-[4-[[2-methyl-4-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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 1628.98 g/mol, XLogP of 17.45, 36 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-[3-methyl-1-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]pentan-3-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 123566530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).