(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide

C44H36Cl4N10O3 — CID 161398645

IUPAC(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1C#N.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1C(N)=O
InChIInChI=1S/C22H19Cl2N5O2.C22H17Cl2N5O/c1-2-20(30)29-8-7-28(11-19(29)21(25)31)22-16-9-15(13-3-5-14(23)6-4-13)17(24)10-18(16)26-12-27-22;1-2-21(30)29-8-7-28(12-16(29)11-25)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)26-13-27-22/h2-6,9-10,12,19H,1,7-8,11H2,(H2,25,31);2-6,9-10,13,16H,1,7-8,12H2/t19-;16-/m01/s1
InChIKeyVTXZYPLDAHDKOF-IOMGQRHUSA-N
MW894.65 g/mol
LogP7.62
Rot. Bonds7

About (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide

(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide (PubChem CID 161398645) has the molecular formula C44H36Cl4N10O3 and a molecular weight of 894.65 g/mol. Its IUPAC name is (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide
PubChem CID161398645
Molecular FormulaC44H36Cl4N10O3
Molecular Weight894.65 g/mol
Exact Mass892.17
IUPAC Name(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1C#N.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1C(N)=O
InChIInChI=1S/C22H19Cl2N5O2.C22H17Cl2N5O/c1-2-20(30)29-8-7-28(11-19(29)21(25)31)22-16-9-15(13-3-5-14(23)6-4-13)17(24)10-18(16)26-12-27-22;1-2-21(30)29-8-7-28(12-16(29)11-25)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)26-13-27-22/h2-6,9-10,12,19H,1,7-8,11H2,(H2,25,31);2-6,9-10,13,16H,1,7-8,12H2/t19-;16-/m01/s1
InChIKeyVTXZYPLDAHDKOF-IOMGQRHUSA-N
XLogP7.62
TPSA165.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.65
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide 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-[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
2-[7-Chloro-6-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-1-ium-1-yl]-1-[4-[6-(2-chlorophenyl)-7-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 123335145
4-[5-[4-[1-(6-Amino-3-fluoro-2-pyridinyl)ethylamino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]piperazin-2-one
CID 135286572
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
4-(7-Chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carbonitrile;4-(7-chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 162252158
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
1-[(4-Aminoquinazolin-7-yl)methyl]-4-[(2,7-dichloroquinolin-3-yl)methyl]piperazin-2-one
CID 53778768
4-[(2-Amino-7-chloroquinolin-3-yl)methyl]-1-[(4-aminoquinazolin-7-yl)methyl]piperazin-2-one
CID 53812074

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide (CID 161398645) is (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide is C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1C#N.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1C(N)=O.
What is the InChIKey of (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide?
The InChIKey is VTXZYPLDAHDKOF-IOMGQRHUSA-N. The full InChI is InChI=1S/C22H19Cl2N5O2.C22H17Cl2N5O/c1-2-20(30)29-8-7-28(11-19(29)21(25)31)22-16-9-15(13-3-5-14(23)6-4-13)17(24)10-18(16)26-12-27-22;1-2-21(30)29-8-7-28(12-16(29)11-25)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)26-13-27-22/h2-6,9-10,12,19H,1,7-8,11H2,(H2,25,31);2-6,9-10,13,16H,1,7-8,12H2/t19-;16-/m01/s1.
What are the key properties of (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide?
(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide has a molecular weight of 894.65 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide is sourced from PubChem (CID 161398645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).