5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol

C26H27FN4O4 — CID 137288877

IUPAC5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol
SMILESC=N/C(=C\C=C(/C)C(O)c1cc(-c2ncnc3cc(N4CCOCC4)ccc23)c(F)cc1O)OC
InChIInChI=1S/C26H27FN4O4/c1-16(4-7-24(28-2)34-3)26(33)20-13-19(21(27)14-23(20)32)25-18-6-5-17(12-22(18)29-15-30-25)31-8-10-35-11-9-31/h4-7,12-15,26,32-33H,2,8-11H2,1,3H3/b16-4+,24-7+
InChIKeyBFSSHSYFFNOZLH-YBKLPHRPSA-N
MW478.52 g/mol
LogP4.15
Rot. Bonds7

About 5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol

5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol (PubChem CID 137288877) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is 5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol.

Molecular Properties

Compound Name5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol
PubChem CID137288877
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol
SMILESC=N/C(=C\C=C(/C)C(O)c1cc(-c2ncnc3cc(N4CCOCC4)ccc23)c(F)cc1O)OC
InChIInChI=1S/C26H27FN4O4/c1-16(4-7-24(28-2)34-3)26(33)20-13-19(21(27)14-23(20)32)25-18-6-5-17(12-22(18)29-15-30-25)31-8-10-35-11-9-31/h4-7,12-15,26,32-33H,2,8-11H2,1,3H3/b16-4+,24-7+
InChIKeyBFSSHSYFFNOZLH-YBKLPHRPSA-N
XLogP4.15
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol
CID 144744982
ethane;(2E,4Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,3-dimethyl-5-(methylideneamino)penta-2,4-dien-1-ol
CID 144744887
6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-methylpyridazin-3-one
CID 118954888
methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate
CID 118954756
[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol
CID 144744962
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-pyrazin-2-ylmethanol
CID 118954905
ethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol
CID 144744961
N-ethyl-N-[(Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-1-hydroxybut-2-en-2-yl]prop-2-enamide
CID 130342469
[2-chloro-4-fluoro-5-[7-(1,4-oxazepan-4-yl)quinazolin-4-yl]phenyl]-(1-methyl-2H-pyridin-6-yl)methanol
CID 135268595
2-[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2-pyridin-2-ylacetaldehyde
CID 135268418
(4-chloro-5-fluoro-3-pyridinyl)-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]methanol
CID 86294562
[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyridazin-3-yl)methanol
CID 118954974

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol?
The IUPAC name of 5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol (CID 137288877) is 5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol.
What is the SMILES notation for 5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol?
The canonical SMILES for 5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol is C=N/C(=C\C=C(/C)C(O)c1cc(-c2ncnc3cc(N4CCOCC4)ccc23)c(F)cc1O)OC.
What is the InChIKey of 5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol?
The InChIKey is BFSSHSYFFNOZLH-YBKLPHRPSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-16(4-7-24(28-2)34-3)26(33)20-13-19(21(27)14-23(20)32)25-18-6-5-17(12-22(18)29-15-30-25)31-8-10-35-11-9-31/h4-7,12-15,26,32-33H,2,8-11H2,1,3H3/b16-4+,24-7+.
What are the key properties of 5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol?
5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol has a molecular weight of 478.52 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2E,4E)-1-hydroxy-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienyl]-4-(7-morpholin-4-ylquinazolin-4-yl)phenol is sourced from PubChem (CID 137288877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).