3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol

C32H35FN6O2 — CID 58876692

IUPAC3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol
SMILESCCc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1/C=N/Nc1ncc(F)c(N2CCOC(C(C)C)C2)n1
InChIInChI=1S/C32H35FN6O2/c1-4-22-16-27(36-26-11-8-23(9-12-26)24-6-5-7-28(40)17-24)13-10-25(22)18-35-38-32-34-19-29(33)31(37-32)39-14-15-41-30(20-39)21(2)3/h5-13,16-19,21,30,36,40H,4,14-15,20H2,1-3H3,(H,34,37,38)/b35-18+
InChIKeyPCIUIEOCMZUAOB-MWBNBJEGSA-N
MW554.67 g/mol
LogP6.60
Rot. Bonds9

About 3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol

3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol (PubChem CID 58876692) has the molecular formula C32H35FN6O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is 3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol.

Molecular Properties

Compound Name3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol
PubChem CID58876692
Molecular FormulaC32H35FN6O2
Molecular Weight554.67 g/mol
Exact Mass554.28
IUPAC Name3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol
SMILESCCc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1/C=N/Nc1ncc(F)c(N2CCOC(C(C)C)C2)n1
InChIInChI=1S/C32H35FN6O2/c1-4-22-16-27(36-26-11-8-23(9-12-26)24-6-5-7-28(40)17-24)13-10-25(22)18-35-38-32-34-19-29(33)31(37-32)39-14-15-41-30(20-39)21(2)3/h5-13,16-19,21,30,36,40H,4,14-15,20H2,1-3H3,(H,34,37,38)/b35-18+
InChIKeyPCIUIEOCMZUAOB-MWBNBJEGSA-N
XLogP6.60
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol?
The IUPAC name of 3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol (CID 58876692) is 3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol.
What is the SMILES notation for 3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol?
The canonical SMILES for 3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol is CCc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1/C=N/Nc1ncc(F)c(N2CCOC(C(C)C)C2)n1.
What is the InChIKey of 3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol?
The InChIKey is PCIUIEOCMZUAOB-MWBNBJEGSA-N. The full InChI is InChI=1S/C32H35FN6O2/c1-4-22-16-27(36-26-11-8-23(9-12-26)24-6-5-7-28(40)17-24)13-10-25(22)18-35-38-32-34-19-29(33)31(37-32)39-14-15-41-30(20-39)21(2)3/h5-13,16-19,21,30,36,40H,4,14-15,20H2,1-3H3,(H,34,37,38)/b35-18+.
What are the key properties of 3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol?
3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol has a molecular weight of 554.67 g/mol, XLogP of 6.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol is sourced from PubChem (CID 58876692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).