2-[[6-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

C51H62ClF3N14O5S — CID 123422953

IUPAC2-[[6-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
SMILES[H]/N=C(/COCCNCCNc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1)CN(N)CC(C)(C)COCC(C)(C)CNC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C51H62ClF3N14O5S/c1-32-9-7-12-39(52)45(32)68-47(71)41-24-60-48(75-41)67-44-23-43(64-33(2)65-44)59-18-17-58-19-20-72-26-36(56)25-69(57)28-50(5,6)30-73-29-49(3,4)27-61-46(70)35-11-8-10-34(21-35)40-22-42(63-31-62-40)66-37-13-15-38(16-14-37)74-51(53,54)55/h7-16,21-24,31,56,58H,17-20,25-30,57H2,1-6H3,(H,61,70)(H,68,71)(H,62,63,66)(H2,59,60,64,65,67)/b56-36+
InChIKeyAGYZKZARBQMPLA-IADOOLQJSA-N
MW1075.66 g/mol
LogP9.01
Rot. Bonds28

About 2-[[6-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

2-[[6-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 123422953) has the molecular formula C51H62ClF3N14O5S and a molecular weight of 1075.66 g/mol. Its IUPAC name is 2-[[6-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[6-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID123422953
Molecular FormulaC51H62ClF3N14O5S
Molecular Weight1075.66 g/mol
Exact Mass1074.44
IUPAC Name2-[[6-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
SMILES[H]/N=C(/COCCNCCNc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1)CN(N)CC(C)(C)COCC(C)(C)CNC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C51H62ClF3N14O5S/c1-32-9-7-12-39(52)45(32)68-47(71)41-24-60-48(75-41)67-44-23-43(64-33(2)65-44)59-18-17-58-19-20-72-26-36(56)25-69(57)28-50(5,6)30-73-29-49(3,4)27-61-46(70)35-11-8-10-34(21-35)40-22-42(63-31-62-40)66-37-13-15-38(16-14-37)74-51(53,54)55/h7-16,21-24,31,56,58H,17-20,25-30,57H2,1-6H3,(H,61,70)(H,68,71)(H,62,63,66)(H2,59,60,64,65,67)/b56-36+
InChIKeyAGYZKZARBQMPLA-IADOOLQJSA-N
XLogP9.01
TPSA251.57 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001075.66
LogP ≤ 59.01
H-Bond Donors ≤ 58
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-[2-[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]ethylamino]ethylamino]-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-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[6-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 123422953) is 2-[[6-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[6-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[6-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is [H]/N=C(/COCCNCCNc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1)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-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is AGYZKZARBQMPLA-IADOOLQJSA-N. The full InChI is InChI=1S/C51H62ClF3N14O5S/c1-32-9-7-12-39(52)45(32)68-47(71)41-24-60-48(75-41)67-44-23-43(64-33(2)65-44)59-18-17-58-19-20-72-26-36(56)25-69(57)28-50(5,6)30-73-29-49(3,4)27-61-46(70)35-11-8-10-34(21-35)40-22-42(63-31-62-40)66-37-13-15-38(16-14-37)74-51(53,54)55/h7-16,21-24,31,56,58H,17-20,25-30,57H2,1-6H3,(H,61,70)(H,68,71)(H,62,63,66)(H2,59,60,64,65,67)/b56-36+.
What are the key properties of 2-[[6-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
2-[[6-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 1075.66 g/mol, XLogP of 9.01, 28 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[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]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 123422953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).