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

C29H27F4N7O2 — CID 58877045

IUPAC3-[3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol
SMILESCCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H27F4N7O2/c1-2-25-26(37-22-13-19(12-20(15-22)29(31,32)33)18-4-3-5-23(41)14-18)7-6-21(36-25)16-35-39-28-34-17-24(30)27(38-28)40-8-10-42-11-9-40/h3-7,12-17,37,41H,2,8-11H2,1H3,(H,34,38,39)/b35-16+
InChIKeyNVNNQLRMZVHLFM-QNVXDBMFSA-N
MW581.57 g/mol
LogP5.99
Rot. Bonds8

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

3-[3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol (PubChem CID 58877045) has the molecular formula C29H27F4N7O2 and a molecular weight of 581.57 g/mol. Its IUPAC name is 3-[3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name3-[3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol
PubChem CID58877045
Molecular FormulaC29H27F4N7O2
Molecular Weight581.57 g/mol
Exact Mass581.22
IUPAC Name3-[3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol
SMILESCCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H27F4N7O2/c1-2-25-26(37-22-13-19(12-20(15-22)29(31,32)33)18-4-3-5-23(41)14-18)7-6-21(36-25)16-35-39-28-34-17-24(30)27(38-28)40-8-10-42-11-9-40/h3-7,12-17,37,41H,2,8-11H2,1H3,(H,34,38,39)/b35-16+
InChIKeyNVNNQLRMZVHLFM-QNVXDBMFSA-N
XLogP5.99
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 3-[3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol (CID 58877045) is 3-[3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 3-[3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 3-[3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol is CCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol?
The InChIKey is NVNNQLRMZVHLFM-QNVXDBMFSA-N. The full InChI is InChI=1S/C29H27F4N7O2/c1-2-25-26(37-22-13-19(12-20(15-22)29(31,32)33)18-4-3-5-23(41)14-18)7-6-21(36-25)16-35-39-28-34-17-24(30)27(38-28)40-8-10-42-11-9-40/h3-7,12-17,37,41H,2,8-11H2,1H3,(H,34,38,39)/b35-16+.
What are the key properties of 3-[3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol?
3-[3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol has a molecular weight of 581.57 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 58877045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).