2-[[6-[4-[2-[3-[amino-[3-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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

C53H64ClF3N14O5S — CID 123439238

IUPAC2-[[6-[4-[2-[3-[amino-[3-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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(C)(C)CNC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C53H64ClF3N14O5S/c1-34-9-7-12-41(54)47(34)68-49(73)43-26-60-50(77-43)67-45-25-46(65-35(2)64-45)70-19-17-69(18-20-70)21-22-74-28-38(58)27-71(59)30-52(5,6)32-75-31-51(3,4)29-61-48(72)37-11-8-10-36(23-37)42-24-44(63-33-62-42)66-39-13-15-40(16-14-39)76-53(55,56)57/h7-16,23-26,33,58H,17-22,27-32,59H2,1-6H3,(H,61,72)(H,68,73)(H,62,63,66)(H,60,64,65,67)/b58-38+
InChIKeyYMMSJRZJLDPJLK-CMFAITFNSA-N
MW1101.70 g/mol
LogP9.13
Rot. Bonds25

About 2-[[6-[4-[2-[3-[amino-[3-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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 123439238) has the molecular formula C53H64ClF3N14O5S and a molecular weight of 1101.70 g/mol. Its IUPAC name is 2-[[6-[4-[2-[3-[amino-[3-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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 CID123439238
Molecular FormulaC53H64ClF3N14O5S
Molecular Weight1101.70 g/mol
Exact Mass1100.45
IUPAC Name2-[[6-[4-[2-[3-[amino-[3-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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(C)(C)CNC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C53H64ClF3N14O5S/c1-34-9-7-12-41(54)47(34)68-49(73)43-26-60-50(77-43)67-45-25-46(65-35(2)64-45)70-19-17-69(18-20-70)21-22-74-28-38(58)27-71(59)30-52(5,6)32-75-31-51(3,4)29-61-48(72)37-11-8-10-36(23-37)42-24-44(63-33-62-42)66-39-13-15-40(16-14-39)76-53(55,56)57/h7-16,23-26,33,58H,17-22,27-32,59H2,1-6H3,(H,61,72)(H,68,73)(H,62,63,66)(H,60,64,65,67)/b58-38+
InChIKeyYMMSJRZJLDPJLK-CMFAITFNSA-N
XLogP9.13
TPSA233.99 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001101.70
LogP ≤ 59.13
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-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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 123439238) is 2-[[6-[4-[2-[3-[amino-[3-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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(C)(C)CNC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of 2-[[6-[4-[2-[3-[amino-[3-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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 YMMSJRZJLDPJLK-CMFAITFNSA-N. The full InChI is InChI=1S/C53H64ClF3N14O5S/c1-34-9-7-12-41(54)47(34)68-49(73)43-26-60-50(77-43)67-45-25-46(65-35(2)64-45)70-19-17-69(18-20-70)21-22-74-28-38(58)27-71(59)30-52(5,6)32-75-31-51(3,4)29-61-48(72)37-11-8-10-36(23-37)42-24-44(63-33-62-42)66-39-13-15-40(16-14-39)76-53(55,56)57/h7-16,23-26,33,58H,17-22,27-32,59H2,1-6H3,(H,61,72)(H,68,73)(H,62,63,66)(H,60,64,65,67)/b58-38+.
What are the key properties of 2-[[6-[4-[2-[3-[amino-[3-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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 1101.70 g/mol, XLogP of 9.13, 25 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-[2,2-dimethyl-3-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]propoxy]-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 123439238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).