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

C29H35FN4O2 — CID 144744910

IUPACN-[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
SMILESC=C/C=N/C(Cc1ccc(F)c(-c2ncnc3cc(N4CCOCC4)ccc23)c1)=C(C)C.CCCO
InChIInChI=1S/C26H27FN4O.C3H8O/c1-4-9-28-24(18(2)3)15-19-5-8-23(27)22(14-19)26-21-7-6-20(16-25(21)29-17-30-26)31-10-12-32-13-11-31;1-2-3-4/h4-9,14,16-17H,1,10-13,15H2,2-3H3;4H,2-3H2,1H3/b28-9+;
InChIKeyRYFBCYSTDROJJK-HEMFYBCTSA-N
MW490.62 g/mol
LogP5.75
Rot. Bonds7

About 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

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 (PubChem CID 144744910) has the molecular formula C29H35FN4O2 and a molecular weight of 490.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID144744910
Molecular FormulaC29H35FN4O2
Molecular Weight490.62 g/mol
Exact Mass490.27
IUPAC NameN-[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
SMILESC=C/C=N/C(Cc1ccc(F)c(-c2ncnc3cc(N4CCOCC4)ccc23)c1)=C(C)C.CCCO
InChIInChI=1S/C26H27FN4O.C3H8O/c1-4-9-28-24(18(2)3)15-19-5-8-23(27)22(14-19)26-21-7-6-20(16-25(21)29-17-30-26)31-10-12-32-13-11-31;1-2-3-4/h4-9,14,16-17H,1,10-13,15H2,2-3H3;4H,2-3H2,1H3/b28-9+;
InChIKeyRYFBCYSTDROJJK-HEMFYBCTSA-N
XLogP5.75
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-[4-[2-fluoro-5-[(3-methoxypyrazin-2-yl)methyl]phenyl]quinazolin-7-yl]morpholine
CID 144744787
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
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
(1R)-1-[4-fluoro-3-(5-fluoro-7-morpholin-4-ylquinazolin-4-yl)phenyl]-3-methyl-2-(prop-2-enylideneamino)but-2-en-1-ol
CID 135268703
4-[4-[2-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]quinazolin-7-yl]morpholine
CID 135268460
(5,6-dimethylpyrazin-2-yl)-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]methanol
CID 118954958
(4-chloro-5-fluoro-3-pyridinyl)-[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]methanol
CID 86294562
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
ethane;[4-fluoro-3-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(3-methylpyridazin-4-yl)methanamine
CID 144744998
6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-methylpyridazin-3-one
CID 118954888
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=N/C(Cc1ccc(F)c(-c2ncnc3cc(N4CCOCC4)ccc23)c1)=C(C)C.CCCO.
What is the InChIKey of 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?
The InChIKey is RYFBCYSTDROJJK-HEMFYBCTSA-N. The full InChI is InChI=1S/C26H27FN4O.C3H8O/c1-4-9-28-24(18(2)3)15-19-5-8-23(27)22(14-19)26-21-7-6-20(16-25(21)29-17-30-26)31-10-12-32-13-11-31;1-2-3-4/h4-9,14,16-17H,1,10-13,15H2,2-3H3;4H,2-3H2,1H3/b28-9+;.
What are the key properties of 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?
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 has a molecular weight of 490.62 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144744910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).