2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol

C51H53Cl2F5N14O3 — CID 137239927

IUPAC2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol
SMILESCc1cc(CN2CCN(C)C(C(O)CN3CCN(c4nc(N/N=C/c5cc(-c6cccc(C(F)(F)F)c6)cc(Cl)c5O)ncc4F)CC3)C2)cc(Cl)c1-c1ccnc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C51H53Cl2F5N14O3/c1-31-18-32(19-39(52)45(31)34-6-7-59-38(22-34)25-63-67-50-61-27-42(55)48(65-50)72-14-16-75-17-15-72)28-70-9-8-68(2)43(29-70)44(73)30-69-10-12-71(13-11-69)47-41(54)26-60-49(64-47)66-62-24-36-20-35(23-40(53)46(36)74)33-4-3-5-37(21-33)51(56,57)58/h3-7,18-27,43-44,73-74H,8-17,28-30H2,1-2H3,(H,60,64,66)(H,61,65,67)/b62-24+,63-25+
InChIKeyLACXBRHPTVELMY-ISRQBBPGSA-N
MW1075.98 g/mol
LogP7.64
Rot. Bonds15

About 2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol

2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol (PubChem CID 137239927) has the molecular formula C51H53Cl2F5N14O3 and a molecular weight of 1075.98 g/mol. Its IUPAC name is 2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol
PubChem CID137239927
Molecular FormulaC51H53Cl2F5N14O3
Molecular Weight1075.98 g/mol
Exact Mass1074.37
IUPAC Name2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol
SMILESCc1cc(CN2CCN(C)C(C(O)CN3CCN(c4nc(N/N=C/c5cc(-c6cccc(C(F)(F)F)c6)cc(Cl)c5O)ncc4F)CC3)C2)cc(Cl)c1-c1ccnc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C51H53Cl2F5N14O3/c1-31-18-32(19-39(52)45(31)34-6-7-59-38(22-34)25-63-67-50-61-27-42(55)48(65-50)72-14-16-75-17-15-72)28-70-9-8-68(2)43(29-70)44(73)30-69-10-12-71(13-11-69)47-41(54)26-60-49(64-47)66-62-24-36-20-35(23-40(53)46(36)74)33-4-3-5-37(21-33)51(56,57)58/h3-7,18-27,43-44,73-74H,8-17,28-30H2,1-2H3,(H,60,64,66)(H,61,65,67)/b62-24+,63-25+
InChIKeyLACXBRHPTVELMY-ISRQBBPGSA-N
XLogP7.64
TPSA179.12 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.98
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol (CID 137239927) is 2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol is Cc1cc(CN2CCN(C)C(C(O)CN3CCN(c4nc(N/N=C/c5cc(-c6cccc(C(F)(F)F)c6)cc(Cl)c5O)ncc4F)CC3)C2)cc(Cl)c1-c1ccnc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1.
What is the InChIKey of 2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol?
The InChIKey is LACXBRHPTVELMY-ISRQBBPGSA-N. The full InChI is InChI=1S/C51H53Cl2F5N14O3/c1-31-18-32(19-39(52)45(31)34-6-7-59-38(22-34)25-63-67-50-61-27-42(55)48(65-50)72-14-16-75-17-15-72)28-70-9-8-68(2)43(29-70)44(73)30-69-10-12-71(13-11-69)47-41(54)26-60-49(64-47)66-62-24-36-20-35(23-40(53)46(36)74)33-4-3-5-37(21-33)51(56,57)58/h3-7,18-27,43-44,73-74H,8-17,28-30H2,1-2H3,(H,60,64,66)(H,61,65,67)/b62-24+,63-25+.
What are the key properties of 2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol?
2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol has a molecular weight of 1075.98 g/mol, XLogP of 7.64, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(E)-[[4-[4-[2-[4-[[3-chloro-4-[2-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-pyridinyl]-5-methylphenyl]methyl]-1-methylpiperazin-2-yl]-2-hydroxyethyl]piperazin-1-yl]-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]-4-[3-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 137239927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).