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

C29H30FN7O2 — CID 58876814

IUPAC3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propan-2-yl-3-pyridinyl]amino]phenyl]phenol
SMILESCC(C)c1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(-c2cccc(O)c2)c1
InChIInChI=1S/C29H30FN7O2/c1-19(2)27-26(33-22-7-3-5-20(15-22)21-6-4-8-24(38)16-21)10-9-23(34-27)17-32-36-29-31-18-25(30)28(35-29)37-11-13-39-14-12-37/h3-10,15-19,33,38H,11-14H2,1-2H3,(H,31,35,36)/b32-17+
InChIKeyJUQZMZHKTKYCFI-VTNSRFBWSA-N
MW527.60 g/mol
LogP5.53
Rot. Bonds8

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

3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propan-2-yl-3-pyridinyl]amino]phenyl]phenol (PubChem CID 58876814) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propan-2-yl-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

Compound Name3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propan-2-yl-3-pyridinyl]amino]phenyl]phenol
PubChem CID58876814
Molecular FormulaC29H30FN7O2
Molecular Weight527.60 g/mol
Exact Mass527.24
IUPAC Name3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propan-2-yl-3-pyridinyl]amino]phenyl]phenol
SMILESCC(C)c1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(-c2cccc(O)c2)c1
InChIInChI=1S/C29H30FN7O2/c1-19(2)27-26(33-22-7-3-5-20(15-22)21-6-4-8-24(38)16-21)10-9-23(34-27)17-32-36-29-31-18-25(30)28(35-29)37-11-13-39-14-12-37/h3-10,15-19,33,38H,11-14H2,1-2H3,(H,31,35,36)/b32-17+
InChIKeyJUQZMZHKTKYCFI-VTNSRFBWSA-N
XLogP5.53
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.53
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-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propan-2-yl-3-pyridinyl]amino]phenyl]phenol?
The IUPAC name of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propan-2-yl-3-pyridinyl]amino]phenyl]phenol (CID 58876814) is 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propan-2-yl-3-pyridinyl]amino]phenyl]phenol.
What is the SMILES notation for 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propan-2-yl-3-pyridinyl]amino]phenyl]phenol?
The canonical SMILES for 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propan-2-yl-3-pyridinyl]amino]phenyl]phenol is CC(C)c1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(-c2cccc(O)c2)c1.
What is the InChIKey of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propan-2-yl-3-pyridinyl]amino]phenyl]phenol?
The InChIKey is JUQZMZHKTKYCFI-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-19(2)27-26(33-22-7-3-5-20(15-22)21-6-4-8-24(38)16-21)10-9-23(34-27)17-32-36-29-31-18-25(30)28(35-29)37-11-13-39-14-12-37/h3-10,15-19,33,38H,11-14H2,1-2H3,(H,31,35,36)/b32-17+.
What are the key properties of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propan-2-yl-3-pyridinyl]amino]phenyl]phenol?
3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-propan-2-yl-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 527.60 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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]-2-propan-2-yl-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 58876814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).