N-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C61H77ClF3N13O11S — CID 123179376

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCCC1C=CN=C(Nc2ccc(OC(F)(F)F)cc2)C=C1c1cccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCn2cc(COCCNCCNc3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)nn2)c1
InChIInChI=1S/C61H77ClF3N13O11S/c1-4-45-15-16-67-54(73-48-11-13-50(14-12-48)89-61(63,64)65)38-51(45)46-8-6-9-47(37-46)58(79)69-20-23-81-25-27-83-29-31-85-33-35-87-36-34-86-32-30-84-28-26-82-24-21-78-41-49(76-77-78)42-88-22-19-66-17-18-68-55-39-56(72-44(3)71-55)74-60-70-40-53(90-60)59(80)75-57-43(2)7-5-10-52(57)62/h5-16,37-41,45,66H,4,17-36,42H2,1-3H3,(H,67,73)(H,69,79)(H,75,80)(H2,68,70,71,72,74)
InChIKeyLHVGKUDLLTXRPN-UHFFFAOYSA-N
MW1292.88 g/mol
LogP8.90
Rot. Bonds42

About N-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 123179376) has the molecular formula C61H77ClF3N13O11S and a molecular weight of 1292.88 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID123179376
Molecular FormulaC61H77ClF3N13O11S
Molecular Weight1292.88 g/mol
Exact Mass1291.52
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCCC1C=CN=C(Nc2ccc(OC(F)(F)F)cc2)C=C1c1cccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCn2cc(COCCNCCNc3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)nn2)c1
InChIInChI=1S/C61H77ClF3N13O11S/c1-4-45-15-16-67-54(73-48-11-13-50(14-12-48)89-61(63,64)65)38-51(45)46-8-6-9-47(37-46)58(79)69-20-23-81-25-27-83-29-31-85-33-35-87-36-34-86-32-30-84-28-26-82-24-21-78-41-49(76-77-78)42-88-22-19-66-17-18-68-55-39-56(72-44(3)71-55)74-60-70-40-53(90-60)59(80)75-57-43(2)7-5-10-52(57)62/h5-16,37-41,45,66H,4,17-36,42H2,1-3H3,(H,67,73)(H,69,79)(H,75,80)(H2,68,70,71,72,74)
InChIKeyLHVGKUDLLTXRPN-UHFFFAOYSA-N
XLogP8.90
TPSA271.13 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds42
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001292.88
LogP ≤ 58.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-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-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 123179376) is N-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is CCC1C=CN=C(Nc2ccc(OC(F)(F)F)cc2)C=C1c1cccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCn2cc(COCCNCCNc3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)nn2)c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is LHVGKUDLLTXRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H77ClF3N13O11S/c1-4-45-15-16-67-54(73-48-11-13-50(14-12-48)89-61(63,64)65)38-51(45)46-8-6-9-47(37-46)58(79)69-20-23-81-25-27-83-29-31-85-33-35-87-36-34-86-32-30-84-28-26-82-24-21-78-41-49(76-77-78)42-88-22-19-66-17-18-68-55-39-56(72-44(3)71-55)74-60-70-40-53(90-60)59(80)75-57-43(2)7-5-10-52(57)62/h5-16,37-41,45,66H,4,17-36,42H2,1-3H3,(H,67,73)(H,69,79)(H,75,80)(H2,68,70,71,72,74).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 1292.88 g/mol, XLogP of 8.90, 42 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[2-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[4-ethyl-7-[4-(trifluoromethoxy)anilino]-4H-azepin-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 123179376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).