1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one

C28H24ClF2N5O2 — CID 155565171

IUPAC1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc2F)CC1
InChIInChI=1S/C28H24ClF2N5O2/c1-2-27(37)36-10-8-35(9-11-36)25-15-24-21(14-23(25)31)28(33-17-32-24)34-20-6-7-26(22(29)13-20)38-16-18-4-3-5-19(30)12-18/h2-7,12-15,17H,1,8-11,16H2,(H,32,33,34)
InChIKeyUPBZHDAAFGQLAA-UHFFFAOYSA-N
MW535.98 g/mol
LogP5.72
Rot. Bonds7

About 1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155565171) has the molecular formula C28H24ClF2N5O2 and a molecular weight of 535.98 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155565171
Molecular FormulaC28H24ClF2N5O2
Molecular Weight535.98 g/mol
Exact Mass535.16
IUPAC Name1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc2F)CC1
InChIInChI=1S/C28H24ClF2N5O2/c1-2-27(37)36-10-8-35(9-11-36)25-15-24-21(14-23(25)31)28(33-17-32-24)34-20-6-7-26(22(29)13-20)38-16-18-4-3-5-19(30)12-18/h2-7,12-15,17H,1,8-11,16H2,(H,32,33,34)
InChIKeyUPBZHDAAFGQLAA-UHFFFAOYSA-N
XLogP5.72
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.98
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]methylideneamino]oxyethyl]piperazin-1-yl]prop-2-en-1-one
CID 91284027
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25025793
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
1-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]prop-2-en-1-ol
CID 130348270
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide
CID 11699271
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide
CID 67333922
1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone
CID 73355586
1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 78122170
5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde
CID 22018105
(3aS,6aS)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
CID 66631558
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine
CID 71662405

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one (CID 155565171) is 1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc2F)CC1.
What is the InChIKey of 1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UPBZHDAAFGQLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N5O2/c1-2-27(37)36-10-8-35(9-11-36)25-15-24-21(14-23(25)31)28(33-17-32-24)34-20-6-7-26(22(29)13-20)38-16-18-4-3-5-19(30)12-18/h2-7,12-15,17H,1,8-11,16H2,(H,32,33,34).
What are the key properties of 1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 535.98 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-fluoroquinazolin-7-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155565171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).