1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one

C49H43Cl2N11O2S — CID 145168613

IUPAC1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4nccs4)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4cn[nH]c4)c(Cl)cc23)CC1
InChIInChI=1S/C25H22ClN5OS.C24H21ClN6O/c1-2-5-23(32)30-9-11-31(12-10-30)24-20-14-21(26)19(15-22(20)28-16-29-24)17-6-3-4-7-18(17)25-27-8-13-33-25;1-2-23(32)30-7-9-31(10-8-30)24-20-11-21(25)19(12-22(20)26-15-27-24)18-6-4-3-5-17(18)16-13-28-29-14-16/h2-8,13-16H,9-12H2,1H3;2-6,11-15H,1,7-10H2,(H,28,29)/b5-2+;
InChIKeyBLTNIMBFDISDOZ-DPZBITMOSA-N
MW920.93 g/mol
LogP9.47
Rot. Bonds8

About 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one

1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 145168613) has the molecular formula C49H43Cl2N11O2S and a molecular weight of 920.93 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
PubChem CID145168613
Molecular FormulaC49H43Cl2N11O2S
Molecular Weight920.93 g/mol
Exact Mass919.27
IUPAC Name1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4nccs4)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4cn[nH]c4)c(Cl)cc23)CC1
InChIInChI=1S/C25H22ClN5OS.C24H21ClN6O/c1-2-5-23(32)30-9-11-31(12-10-30)24-20-14-21(26)19(15-22(20)28-16-29-24)17-6-3-4-7-18(17)25-27-8-13-33-25;1-2-23(32)30-7-9-31(10-8-30)24-20-11-21(25)19(12-22(20)26-15-27-24)18-6-4-3-5-17(18)16-13-28-29-14-16/h2-8,13-16H,9-12H2,1H3;2-6,11-15H,1,7-10H2,(H,28,29)/b5-2+;
InChIKeyBLTNIMBFDISDOZ-DPZBITMOSA-N
XLogP9.47
TPSA140.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.93
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyl 4-(6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(thiazol-5-yl)quinazolin-4-yl)piperazine-1-carboxylate
CID 118010131
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010215
4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010318
(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 118019168
(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one
CID 118971881
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 124007469
(E)-1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]-4-[hydroxy(methyl)amino]but-2-en-1-one
CID 139439824
(Z)-1-[4-[6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 170793422
(Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 170793524
1-(4-(6-Chloro-7-(2-(thiazol-2-yl)phenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010269
1-[4-[6-Chloro-7-[2-(1,3-thiazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018974
1-[4-[8-amino-6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-(1,3-thiazol-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146551723

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (CID 145168613) is 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4nccs4)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4-c4cn[nH]c4)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is BLTNIMBFDISDOZ-DPZBITMOSA-N. The full InChI is InChI=1S/C25H22ClN5OS.C24H21ClN6O/c1-2-5-23(32)30-9-11-31(12-10-30)24-20-14-21(26)19(15-22(20)28-16-29-24)17-6-3-4-7-18(17)25-27-8-13-33-25;1-2-23(32)30-7-9-31(10-8-30)24-20-11-21(25)19(12-22(20)26-15-27-24)18-6-4-3-5-17(18)16-13-28-29-14-16/h2-8,13-16H,9-12H2,1H3;2-6,11-15H,1,7-10H2,(H,28,29)/b5-2+;.
What are the key properties of 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 920.93 g/mol, XLogP of 9.47, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-[2-(1H-pyrazol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-[2-(1,3-thiazol-2-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 145168613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).