3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol

C27H24F4N8O2 — CID 58876996

IUPAC3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol
SMILESOc1cccc(Nc2cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H24F4N8O2/c28-24-16-33-26(37-25(24)39-6-8-41-9-7-39)38-34-15-19-4-5-20(14-32-19)36-22-11-17(27(29,30)31)10-21(12-22)35-18-2-1-3-23(40)13-18/h1-5,10-16,35-36,40H,6-9H2,(H,33,37,38)/b34-15+
InChIKeyIOAMKVQSTGMVCA-PUHLOBNQSA-N
MW568.54 g/mol
LogP5.50
Rot. Bonds8

About 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol

3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol (PubChem CID 58876996) has the molecular formula C27H24F4N8O2 and a molecular weight of 568.54 g/mol. Its IUPAC name is 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol.

Molecular Properties

Compound Name3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol
PubChem CID58876996
Molecular FormulaC27H24F4N8O2
Molecular Weight568.54 g/mol
Exact Mass568.20
IUPAC Name3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol
SMILESOc1cccc(Nc2cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H24F4N8O2/c28-24-16-33-26(37-25(24)39-6-8-41-9-7-39)38-34-15-19-4-5-20(14-32-19)36-22-11-17(27(29,30)31)10-21(12-22)35-18-2-1-3-23(40)13-18/h1-5,10-16,35-36,40H,6-9H2,(H,33,37,38)/b34-15+
InChIKeyIOAMKVQSTGMVCA-PUHLOBNQSA-N
XLogP5.50
TPSA119.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol?
The IUPAC name of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol (CID 58876996) is 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol.
What is the SMILES notation for 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol?
The canonical SMILES for 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol is Oc1cccc(Nc2cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol?
The InChIKey is IOAMKVQSTGMVCA-PUHLOBNQSA-N. The full InChI is InChI=1S/C27H24F4N8O2/c28-24-16-33-26(37-25(24)39-6-8-41-9-7-39)38-34-15-19-4-5-20(14-32-19)36-22-11-17(27(29,30)31)10-21(12-22)35-18-2-1-3-23(40)13-18/h1-5,10-16,35-36,40H,6-9H2,(H,33,37,38)/b34-15+.
What are the key properties of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol?
3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol has a molecular weight of 568.54 g/mol, XLogP of 5.50, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol is sourced from PubChem (CID 58876996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).