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

C28H33FN4O2 — CID 144744887

IUPACethane;(2E,4Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,3-dimethyl-5-(methylideneamino)penta-2,4-dien-1-ol
SMILESC=N/C=C\C(C)=C(/C)C(O)c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)ccc23)c1.CC
InChIInChI=1S/C26H27FN4O2.C2H6/c1-17(8-9-28-3)18(2)26(32)19-4-7-23(27)22(14-19)25-21-6-5-20(15-24(21)29-16-30-25)31-10-12-33-13-11-31;1-2/h4-9,14-16,26,32H,3,10-13H2,1-2H3;1-2H3/b9-8-,18-17+;
InChIKeyQLHONUVAYFXODI-VWHOLGFZSA-N
MW476.60 g/mol
LogP5.88
Rot. Bonds6

About 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

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 (PubChem CID 144744887) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(2E,4Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,3-dimethyl-5-(methylideneamino)penta-2,4-dien-1-ol
PubChem CID144744887
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Nameethane;(2E,4Z)-1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,3-dimethyl-5-(methylideneamino)penta-2,4-dien-1-ol
SMILESC=N/C=C\C(C)=C(/C)C(O)c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)ccc23)c1.CC
InChIInChI=1S/C26H27FN4O2.C2H6/c1-17(8-9-28-3)18(2)26(32)19-4-7-23(27)22(14-19)25-21-6-5-20(15-24(21)29-16-30-25)31-10-12-33-13-11-31;1-2/h4-9,14-16,26,32H,3,10-13H2,1-2H3;1-2H3/b9-8-,18-17+;
InChIKeyQLHONUVAYFXODI-VWHOLGFZSA-N
XLogP5.88
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
N-[(E)-4-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-4-hydroxy-3-(prop-2-enylideneamino)but-2-en-2-yl]-N-propylacetamide
CID 135268780
(5,6-dimethylpyrazin-2-yl)-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]methanol
CID 118954958
ethane;[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(3-methylpyridazin-4-yl)methanamine
CID 144744998
[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanol
CID 118955010
(4-chloro-5-fluoro-3-pyridinyl)-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]methanol
CID 86294562
ethane;4-[4-[2-fluoro-5-[1-(6-methoxypyridazin-3-yl)ethyl]phenyl]quinazolin-7-yl]morpholine
CID 144744804
[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyridazin-3-yl)methanol
CID 118954974
[3-(difluoromethoxy)-2-pyridinyl]-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]methanol
CID 86292452
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
N-[1-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methylbut-2-en-2-yl]prop-2-en-1-imine;propan-1-ol
CID 144744910
4-[4-[5-[1-(3,5-difluoro-4-pyridinyl)prop-2-ynyl]-2-fluorophenyl]quinazolin-7-yl]morpholine
CID 123743146

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C=C\C(C)=C(/C)C(O)c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)ccc23)c1.CC.
What is the InChIKey of 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?
The InChIKey is QLHONUVAYFXODI-VWHOLGFZSA-N. The full InChI is InChI=1S/C26H27FN4O2.C2H6/c1-17(8-9-28-3)18(2)26(32)19-4-7-23(27)22(14-19)25-21-6-5-20(15-24(21)29-16-30-25)31-10-12-33-13-11-31;1-2/h4-9,14-16,26,32H,3,10-13H2,1-2H3;1-2H3/b9-8-,18-17+;.
What are the key properties of 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?
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 has a molecular weight of 476.60 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144744887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).