2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C46H40Cl4N10O3 — CID 158859394

IUPAC2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1CC#N.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1CC(N)=O
InChIInChI=1S/C23H21Cl2N5O2.C23H19Cl2N5O/c1-2-22(32)30-8-7-29(12-16(30)9-21(26)31)23-18-10-17(14-3-5-15(24)6-4-14)19(25)11-20(18)27-13-28-23;1-2-22(31)30-10-9-29(13-17(30)7-8-26)23-19-11-18(15-3-5-16(24)6-4-15)20(25)12-21(19)27-14-28-23/h2-6,10-11,13,16H,1,7-9,12H2,(H2,26,31);2-6,11-12,14,17H,1,7,9-10,13H2
InChIKeyJALSGUQVOYYUBZ-UHFFFAOYSA-N
MW922.70 g/mol
LogP8.40
Rot. Bonds9

About 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 158859394) has the molecular formula C46H40Cl4N10O3 and a molecular weight of 922.70 g/mol. Its IUPAC name is 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID158859394
Molecular FormulaC46H40Cl4N10O3
Molecular Weight922.70 g/mol
Exact Mass920.20
IUPAC Name2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1CC#N.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1CC(N)=O
InChIInChI=1S/C23H21Cl2N5O2.C23H19Cl2N5O/c1-2-22(32)30-8-7-29(12-16(30)9-21(26)31)23-18-10-17(14-3-5-15(24)6-4-14)19(25)11-20(18)27-13-28-23;1-2-22(31)30-10-9-29(13-17(30)7-8-26)23-19-11-18(15-3-5-16(24)6-4-15)20(25)12-21(19)27-14-28-23/h2-6,10-11,13,16H,1,7-9,12H2,(H2,26,31);2-6,11-12,14,17H,1,7,9-10,13H2
InChIKeyJALSGUQVOYYUBZ-UHFFFAOYSA-N
XLogP8.40
TPSA165.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.70
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Related Compounds

(R)-2-amino-3-(4-chlorophenyl)-1-(4-(6-phenylquinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52944431
4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)-1-phenylpiperidin-2-one
CID 118916021
[4-[[6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
CID 118916273
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]-4-oxobutanamide
CID 118916084
3-[4-[[6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide
CID 118916242
1-[4-[7-Chloro-6-(2-chloro-5-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018961
1-[1-Acetyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-2-yl]ethanone;2-amino-1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]ethanone;4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-(2-oxopropyl)piperazine-2-carbonitrile;1-[4-[6-chloro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 157478171
7-Chloro-4-(3-cyano-4-prop-2-enoylpiperazin-1-yl)quinazoline-6-carbonitrile;4-(7-chloro-6-cyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 167576547
2-Amino-3-(4-chlorophenyl)-1-[4-(6-phenyl-quinazolin-4-yl)-piperazin-1-yl]-propan-1-one
CID 67538941
1-(7-Chloroquinazolin-4-yl)-4-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-(2,3-dichlorobenzoyl)amino]piperidine-2-carboxamide
CID 68878731
1-(7-chloroquinazolin-4-yl)piperidin-4-amine;2,3-dichloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]benzamide
CID 68878734
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide
CID 68879144

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 158859394) is 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1CC#N.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1CC(N)=O.
What is the InChIKey of 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is JALSGUQVOYYUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O2.C23H19Cl2N5O/c1-2-22(32)30-8-7-29(12-16(30)9-21(26)31)23-18-10-17(14-3-5-15(24)6-4-14)19(25)11-20(18)27-13-28-23;1-2-22(31)30-10-9-29(13-17(30)7-8-26)23-19-11-18(15-3-5-16(24)6-4-15)20(25)12-21(19)27-14-28-23/h2-6,10-11,13,16H,1,7-9,12H2,(H2,26,31);2-6,11-12,14,17H,1,7,9-10,13H2.
What are the key properties of 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 922.70 g/mol, XLogP of 8.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 158859394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).