2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

C55H68ClF3N14O5S — CID 123529224

IUPAC2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
SMILES[H]/N=C(/COCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1)CN(N)CC(C)(C)COCC(CC)(CC)CNC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C55H68ClF3N14O5S/c1-7-54(8-2,31-63-50(74)39-13-10-12-38(25-39)44-26-46(65-35-64-44)68-41-15-17-42(18-16-41)78-55(57,58)59)34-77-33-53(5,6)32-73(61)29-40(60)30-76-24-23-71-19-21-72(22-20-71)48-27-47(66-37(4)67-48)69-52-62-28-45(79-52)51(75)70-49-36(3)11-9-14-43(49)56/h9-18,25-28,35,60H,7-8,19-24,29-34,61H2,1-6H3,(H,63,74)(H,70,75)(H,64,65,68)(H,62,66,67,69)/b60-40+
InChIKeyYSJXONSMDMJHSA-CFFYPMRHSA-N
MW1129.76 g/mol
LogP9.91
Rot. Bonds27

About 2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 123529224) has the molecular formula C55H68ClF3N14O5S and a molecular weight of 1129.76 g/mol. Its IUPAC name is 2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID123529224
Molecular FormulaC55H68ClF3N14O5S
Molecular Weight1129.76 g/mol
Exact Mass1128.49
IUPAC Name2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
SMILES[H]/N=C(/COCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1)CN(N)CC(C)(C)COCC(CC)(CC)CNC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C55H68ClF3N14O5S/c1-7-54(8-2,31-63-50(74)39-13-10-12-38(25-39)44-26-46(65-35-64-44)68-41-15-17-42(18-16-41)78-55(57,58)59)34-77-33-53(5,6)32-73(61)29-40(60)30-76-24-23-71-19-21-72(22-20-71)48-27-47(66-37(4)67-48)69-52-62-28-45(79-52)51(75)70-49-36(3)11-9-14-43(49)56/h9-18,25-28,35,60H,7-8,19-24,29-34,61H2,1-6H3,(H,63,74)(H,70,75)(H,64,65,68)(H,62,66,67,69)/b60-40+
InChIKeyYSJXONSMDMJHSA-CFFYPMRHSA-N
XLogP9.91
TPSA233.99 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001129.76
LogP ≤ 59.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 123529224) is 2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is [H]/N=C(/COCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1)CN(N)CC(C)(C)COCC(CC)(CC)CNC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of 2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is YSJXONSMDMJHSA-CFFYPMRHSA-N. The full InChI is InChI=1S/C55H68ClF3N14O5S/c1-7-54(8-2,31-63-50(74)39-13-10-12-38(25-39)44-26-46(65-35-64-44)68-41-15-17-42(18-16-41)78-55(57,58)59)34-77-33-53(5,6)32-73(61)29-40(60)30-76-24-23-71-19-21-72(22-20-71)48-27-47(66-37(4)67-48)69-52-62-28-45(79-52)51(75)70-49-36(3)11-9-14-43(49)56/h9-18,25-28,35,60H,7-8,19-24,29-34,61H2,1-6H3,(H,63,74)(H,70,75)(H,64,65,68)(H,62,66,67,69)/b60-40+.
What are the key properties of 2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 1129.76 g/mol, XLogP of 9.91, 27 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[2-[3-[amino-[3-[2-ethyl-2-[[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]methyl]butoxy]-2,2-dimethylpropyl]amino]-2-iminopropoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 123529224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).