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

C55H64ClF3N14O6S — CID 123664972

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]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(CCC(C)(C)OCCC(C)(C)OCCNC(=O)c4cccc(-c5cc(Nc6ccc(OC(F)(F)F)cc6)ncn5)c4)nn3)CC2)n1
InChIInChI=1S/C55H64ClF3N14O6S/c1-36-9-7-12-43(56)49(36)68-51(75)45-32-61-52(80-45)67-47-31-48(65-37(2)64-47)72-23-21-71(22-24-72)25-28-76-34-41-33-73(70-69-41)20-17-53(3,4)77-26-18-54(5,6)78-27-19-60-50(74)39-11-8-10-38(29-39)44-30-46(63-35-62-44)66-40-13-15-42(16-14-40)79-55(57,58)59/h7-16,29-33,35H,17-28,34H2,1-6H3,(H,60,74)(H,68,75)(H,62,63,66)(H,61,64,65,67)
InChIKeyASGNCIYWLNATQU-UHFFFAOYSA-N
MW1141.72 g/mol
LogP10.03
Rot. Bonds26

About N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]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-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 123664972) has the molecular formula C55H64ClF3N14O6S and a molecular weight of 1141.72 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]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-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID123664972
Molecular FormulaC55H64ClF3N14O6S
Molecular Weight1141.72 g/mol
Exact Mass1140.45
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]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(CCC(C)(C)OCCC(C)(C)OCCNC(=O)c4cccc(-c5cc(Nc6ccc(OC(F)(F)F)cc6)ncn5)c4)nn3)CC2)n1
InChIInChI=1S/C55H64ClF3N14O6S/c1-36-9-7-12-43(56)49(36)68-51(75)45-32-61-52(80-45)67-47-31-48(65-37(2)64-47)72-23-21-71(22-24-72)25-28-76-34-41-33-73(70-69-41)20-17-53(3,4)77-26-18-54(5,6)78-27-19-60-50(74)39-11-8-10-38(29-39)44-30-46(63-35-62-44)66-40-13-15-42(16-14-40)79-55(57,58)59/h7-16,29-33,35H,17-28,34H2,1-6H3,(H,60,74)(H,68,75)(H,62,63,66)(H,61,64,65,67)
InChIKeyASGNCIYWLNATQU-UHFFFAOYSA-N
XLogP10.03
TPSA220.82 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.72
LogP ≤ 510.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]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-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]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-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 123664972) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]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-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]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-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]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(CCC(C)(C)OCCC(C)(C)OCCNC(=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-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is ASGNCIYWLNATQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64ClF3N14O6S/c1-36-9-7-12-43(56)49(36)68-51(75)45-32-61-52(80-45)67-47-31-48(65-37(2)64-47)72-23-21-71(22-24-72)25-28-76-34-41-33-73(70-69-41)20-17-53(3,4)77-26-18-54(5,6)78-27-19-60-50(74)39-11-8-10-38(29-39)44-30-46(63-35-62-44)66-40-13-15-42(16-14-40)79-55(57,58)59/h7-16,29-33,35H,17-28,34H2,1-6H3,(H,60,74)(H,68,75)(H,62,63,66)(H,61,64,65,67).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]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-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 1141.72 g/mol, XLogP of 10.03, 26 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[3-methyl-3-[3-methyl-3-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]butoxy]butyl]triazol-4-yl]methoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 123664972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).