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

C31H33FN6O2 — CID 58876714

IUPAC3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol
SMILESCc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1/C=N/Nc1ncc(F)c(N2CCOC(C(C)C)C2)n1
InChIInChI=1S/C31H33FN6O2/c1-20(2)29-19-38(13-14-40-29)30-28(32)18-33-31(36-30)37-34-17-24-9-12-26(15-21(24)3)35-25-10-7-22(8-11-25)23-5-4-6-27(39)16-23/h4-12,15-18,20,29,35,39H,13-14,19H2,1-3H3,(H,33,36,37)/b34-17+
InChIKeyGCMUPUAKZUXEDI-KVAAJVFYSA-N
MW540.64 g/mol
LogP6.35
Rot. Bonds8

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

3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol (PubChem CID 58876714) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol.

Molecular Properties

Compound Name3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol
PubChem CID58876714
Molecular FormulaC31H33FN6O2
Molecular Weight540.64 g/mol
Exact Mass540.26
IUPAC Name3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol
SMILESCc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1/C=N/Nc1ncc(F)c(N2CCOC(C(C)C)C2)n1
InChIInChI=1S/C31H33FN6O2/c1-20(2)29-19-38(13-14-40-29)30-28(32)18-33-31(36-30)37-34-17-24-9-12-26(15-21(24)3)35-25-10-7-22(8-11-25)23-5-4-6-27(39)16-23/h4-12,15-18,20,29,35,39H,13-14,19H2,1-3H3,(H,33,36,37)/b34-17+
InChIKeyGCMUPUAKZUXEDI-KVAAJVFYSA-N
XLogP6.35
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.35
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-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol?
The IUPAC name of 3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol (CID 58876714) is 3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol.
What is the SMILES notation for 3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol?
The canonical SMILES for 3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol is Cc1cc(Nc2ccc(-c3cccc(O)c3)cc2)ccc1/C=N/Nc1ncc(F)c(N2CCOC(C(C)C)C2)n1.
What is the InChIKey of 3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol?
The InChIKey is GCMUPUAKZUXEDI-KVAAJVFYSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-20(2)29-19-38(13-14-40-29)30-28(32)18-33-31(36-30)37-34-17-24-9-12-26(15-21(24)3)35-25-10-7-22(8-11-25)23-5-4-6-27(39)16-23/h4-12,15-18,20,29,35,39H,13-14,19H2,1-3H3,(H,33,36,37)/b34-17+.
What are the key properties of 3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol?
3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol has a molecular weight of 540.64 g/mol, XLogP of 6.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol is sourced from PubChem (CID 58876714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).