1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H18F2N6OS — CID 166489553

IUPAC1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC#Cc1cc2c(N3CCN(C(=O)C=C)CC3)ncnc2c(F)c1-c1ccc(F)c2sc(N)nc12
InChIInChI=1S/C24H18F2N6OS/c1-3-13-11-15-20(28-12-29-23(15)32-9-7-31(8-10-32)17(33)4-2)19(26)18(13)14-5-6-16(25)22-21(14)30-24(27)34-22/h1,4-6,11-12H,2,7-10H2,(H2,27,30)
InChIKeyYKWKLOJTPJVRAD-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.58
Rot. Bonds3

About 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166489553) has the molecular formula C24H18F2N6OS and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166489553
Molecular FormulaC24H18F2N6OS
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC#Cc1cc2c(N3CCN(C(=O)C=C)CC3)ncnc2c(F)c1-c1ccc(F)c2sc(N)nc12
InChIInChI=1S/C24H18F2N6OS/c1-3-13-11-15-20(28-12-29-23(15)32-9-7-31(8-10-32)17(33)4-2)19(26)18(13)14-5-6-16(25)22-21(14)30-24(27)34-22/h1,4-6,11-12H,2,7-10H2,(H2,27,30)
InChIKeyYKWKLOJTPJVRAD-UHFFFAOYSA-N
XLogP3.58
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-N-(cyanomethyl)azetidine-3-carboxamide
CID 166489218
1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 166489755
1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 175864612
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950974
2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]ethanone
CID 164903906
1-[4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018865
tert-butyl 4-[6-chloro-8-fluoro-7-[7-fluoro-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate
CID 146522488
1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010320
7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 166489387
1-[4-[6,8-dichloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010193
1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019196

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 166489553) is 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C#Cc1cc2c(N3CCN(C(=O)C=C)CC3)ncnc2c(F)c1-c1ccc(F)c2sc(N)nc12.
What is the InChIKey of 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YKWKLOJTPJVRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6OS/c1-3-13-11-15-20(28-12-29-23(15)32-9-7-31(8-10-32)17(33)4-2)19(26)18(13)14-5-6-16(25)22-21(14)30-24(27)34-22/h1,4-6,11-12H,2,7-10H2,(H2,27,30).
What are the key properties of 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 476.51 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-ethynyl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166489553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).