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

C63H80ClF3N14O13S — CID 118233890

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[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]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(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c4cccc(-c5cc(Nc6ccc(OC(F)(F)F)cc6)ncn5)c4)nn3)CC2)n1
InChIInChI=1S/C63H80ClF3N14O13S/c1-46-5-3-8-53(64)59(46)76-61(83)55-42-69-62(95-55)75-57-41-58(73-47(2)72-57)80-16-14-79(15-17-80)18-21-93-44-51-43-81(78-77-51)19-22-85-24-26-87-28-30-89-32-34-91-36-38-92-37-35-90-33-31-88-29-27-86-25-23-84-20-13-68-60(82)49-7-4-6-48(39-49)54-40-56(71-45-70-54)74-50-9-11-52(12-10-50)94-63(65,66)67/h3-12,39-43,45H,13-38,44H2,1-2H3,(H,68,82)(H,76,83)(H,70,71,74)(H,69,72,73,75)
InChIKeyPAUUTSJEZNJFGQ-UHFFFAOYSA-N
MW1365.93 g/mol
LogP7.81
Rot. Bonds45

About N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[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]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-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]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 118233890) has the molecular formula C63H80ClF3N14O13S and a molecular weight of 1365.93 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-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]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-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]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 CID118233890
Molecular FormulaC63H80ClF3N14O13S
Molecular Weight1365.93 g/mol
Exact Mass1364.54
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[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]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(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c4cccc(-c5cc(Nc6ccc(OC(F)(F)F)cc6)ncn5)c4)nn3)CC2)n1
InChIInChI=1S/C63H80ClF3N14O13S/c1-46-5-3-8-53(64)59(46)76-61(83)55-42-69-62(95-55)75-57-41-58(73-47(2)72-57)80-16-14-79(15-17-80)18-21-93-44-51-43-81(78-77-51)19-22-85-24-26-87-28-30-89-32-34-91-36-38-92-37-35-90-33-31-88-29-27-86-25-23-84-20-13-68-60(82)49-7-4-6-48(39-49)54-40-56(71-45-70-54)74-50-9-11-52(12-10-50)94-63(65,66)67/h3-12,39-43,45H,13-38,44H2,1-2H3,(H,68,82)(H,76,83)(H,70,71,74)(H,69,72,73,75)
InChIKeyPAUUTSJEZNJFGQ-UHFFFAOYSA-N
XLogP7.81
TPSA285.43 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds45
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.93
LogP ≤ 57.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

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-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]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-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]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-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]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 118233890) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[[1-[2-[2-[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]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-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]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-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]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(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]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 PAUUTSJEZNJFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H80ClF3N14O13S/c1-46-5-3-8-53(64)59(46)76-61(83)55-42-69-62(95-55)75-57-41-58(73-47(2)72-57)80-16-14-79(15-17-80)18-21-93-44-51-43-81(78-77-51)19-22-85-24-26-87-28-30-89-32-34-91-36-38-92-37-35-90-33-31-88-29-27-86-25-23-84-20-13-68-60(82)49-7-4-6-48(39-49)54-40-56(71-45-70-54)74-50-9-11-52(12-10-50)94-63(65,66)67/h3-12,39-43,45H,13-38,44H2,1-2H3,(H,68,82)(H,76,83)(H,70,71,74)(H,69,72,73,75).
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-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]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-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]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 1365.93 g/mol, XLogP of 7.81, 45 rotatable bonds, 4 hydrogen bond donors, and 26 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-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]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 118233890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).