3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol

C44H48F2N16O3 — CID 130197371

IUPAC3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol
SMILESCN(C)c1cc(O)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOC(CN(C)c5cccc(Nc6ccc(/C=N/Nc7ncc(F)c(N8CCOCC8)n7)nc6)c5)C4)n3)nc2)c1
InChIInChI=1S/C44H48F2N16O3/c1-59(2)36-18-34(19-37(63)20-36)54-33-10-8-31(48-22-33)24-52-58-44-50-26-40(46)42(56-44)62-13-16-65-38(28-62)27-60(3)35-6-4-5-29(17-35)53-32-9-7-30(47-21-32)23-51-57-43-49-25-39(45)41(55-43)61-11-14-64-15-12-61/h4-10,17-26,38,53-54,63H,11-16,27-28H2,1-3H3,(H,49,55,57)(H,50,56,58)/b51-23+,52-24+
InChIKeyUEZMJOJGMCLJSF-JADLMOLYSA-N
MW886.97 g/mol
LogP5.66
Rot. Bonds16

About 3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol

3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol (PubChem CID 130197371) has the molecular formula C44H48F2N16O3 and a molecular weight of 886.97 g/mol. Its IUPAC name is 3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol.

Molecular Properties

Compound Name3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol
PubChem CID130197371
Molecular FormulaC44H48F2N16O3
Molecular Weight886.97 g/mol
Exact Mass886.41
IUPAC Name3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol
SMILESCN(C)c1cc(O)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOC(CN(C)c5cccc(Nc6ccc(/C=N/Nc7ncc(F)c(N8CCOCC8)n7)nc6)c5)C4)n3)nc2)c1
InChIInChI=1S/C44H48F2N16O3/c1-59(2)36-18-34(19-37(63)20-36)54-33-10-8-31(48-22-33)24-52-58-44-50-26-40(46)42(56-44)62-13-16-65-38(28-62)27-60(3)35-6-4-5-29(17-35)53-32-9-7-30(47-21-32)23-51-57-43-49-25-39(45)41(55-43)61-11-14-64-15-12-61/h4-10,17-26,38,53-54,63H,11-16,27-28H2,1-3H3,(H,49,55,57)(H,50,56,58)/b51-23+,52-24+
InChIKeyUEZMJOJGMCLJSF-JADLMOLYSA-N
XLogP5.66
TPSA201.83 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.97
LogP ≤ 55.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol?
The IUPAC name of 3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol (CID 130197371) is 3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol.
What is the SMILES notation for 3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol?
The canonical SMILES for 3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol is CN(C)c1cc(O)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOC(CN(C)c5cccc(Nc6ccc(/C=N/Nc7ncc(F)c(N8CCOCC8)n7)nc6)c5)C4)n3)nc2)c1.
What is the InChIKey of 3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol?
The InChIKey is UEZMJOJGMCLJSF-JADLMOLYSA-N. The full InChI is InChI=1S/C44H48F2N16O3/c1-59(2)36-18-34(19-37(63)20-36)54-33-10-8-31(48-22-33)24-52-58-44-50-26-40(46)42(56-44)62-13-16-65-38(28-62)27-60(3)35-6-4-5-29(17-35)53-32-9-7-30(47-21-32)23-51-57-43-49-25-39(45)41(55-43)61-11-14-64-15-12-61/h4-10,17-26,38,53-54,63H,11-16,27-28H2,1-3H3,(H,49,55,57)(H,50,56,58)/b51-23+,52-24+.
What are the key properties of 3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol?
3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol has a molecular weight of 886.97 g/mol, XLogP of 5.66, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-5-[[6-[(E)-[[5-fluoro-4-[2-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-methylanilino]methyl]morpholin-4-yl]pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]phenol is sourced from PubChem (CID 130197371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).