N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C59H72ClF3N14O11S — CID 91824190

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCc3cn(CCOCCOCCOCCOCCOCCOCCOCCNC(=O)c4cccc(-c5cc(Nc6ccc(OC(F)(F)F)cc6)ncn5)c4)nn3)CC2)n1
InChIInChI=1S/C59H72ClF3N14O11S/c1-42-5-3-8-49(60)55(42)72-57(79)51-38-65-58(89-51)71-53-37-54(69-43(2)68-53)76-16-14-75(15-17-76)18-21-87-40-47-39-77(74-73-47)19-22-81-24-26-83-28-30-85-32-34-86-33-31-84-29-27-82-25-23-80-20-13-64-56(78)45-7-4-6-44(35-45)50-36-52(67-41-66-50)70-46-9-11-48(12-10-46)88-59(61,62)63/h3-12,35-39,41H,13-34,40H2,1-2H3,(H,64,78)(H,72,79)(H,66,67,70)(H,65,68,69,71)
InChIKeyZARIJGOMONLTHH-UHFFFAOYSA-N
MW1277.83 g/mol
LogP7.77
Rot. Bonds39

About N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 91824190) has the molecular formula C59H72ClF3N14O11S and a molecular weight of 1277.83 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID91824190
Molecular FormulaC59H72ClF3N14O11S
Molecular Weight1277.83 g/mol
Exact Mass1276.49
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCc3cn(CCOCCOCCOCCOCCOCCOCCOCCNC(=O)c4cccc(-c5cc(Nc6ccc(OC(F)(F)F)cc6)ncn5)c4)nn3)CC2)n1
InChIInChI=1S/C59H72ClF3N14O11S/c1-42-5-3-8-49(60)55(42)72-57(79)51-38-65-58(89-51)71-53-37-54(69-43(2)68-53)76-16-14-75(15-17-76)18-21-87-40-47-39-77(74-73-47)19-22-81-24-26-83-28-30-85-32-34-86-33-31-84-29-27-82-25-23-80-20-13-64-56(78)45-7-4-6-44(35-45)50-36-52(67-41-66-50)70-46-9-11-48(12-10-46)88-59(61,62)63/h3-12,35-39,41H,13-34,40H2,1-2H3,(H,64,78)(H,72,79)(H,66,67,70)(H,65,68,69,71)
InChIKeyZARIJGOMONLTHH-UHFFFAOYSA-N
XLogP7.77
TPSA266.97 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds39
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.83
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 91824190) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCc3cn(CCOCCOCCOCCOCCOCCOCCOCCNC(=O)c4cccc(-c5cc(Nc6ccc(OC(F)(F)F)cc6)ncn5)c4)nn3)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is ZARIJGOMONLTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H72ClF3N14O11S/c1-42-5-3-8-49(60)55(42)72-57(79)51-38-65-58(89-51)71-53-37-54(69-43(2)68-53)76-16-14-75(15-17-76)18-21-87-40-47-39-77(74-73-47)19-22-81-24-26-83-28-30-85-32-34-86-33-31-84-29-27-82-25-23-80-20-13-64-56(78)45-7-4-6-44(35-45)50-36-52(67-41-66-50)70-46-9-11-48(12-10-46)88-59(61,62)63/h3-12,35-39,41H,13-34,40H2,1-2H3,(H,64,78)(H,72,79)(H,66,67,70)(H,65,68,69,71).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 1277.83 g/mol, XLogP of 7.77, 39 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91824190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).