tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride

C76H76Cl8N14O5 — CID 159253069

IUPACtert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(C)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N.CCOCC.Cc1nc(N2CCCC(C#N)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1.Cc1nc(N2CCN(C(=O)OC(C)(C)C)C(C#N)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1.Cl
InChIInChI=1S/C25H25Cl2N5O2.C23H19Cl2N5O.C21H18Cl2N4.C4H10O.C3H3ClO.ClH/c1-15-29-22-12-21(27)19(16-5-7-17(26)8-6-16)11-20(22)23(30-15)31-9-10-32(18(13-28)14-31)24(33)34-25(2,3)4;1-3-22(31)30-9-8-29(13-17(30)12-26)23-19-10-18(15-4-6-16(24)7-5-15)20(25)11-21(19)27-14(2)28-23;1-13-25-20-10-19(23)17(15-4-6-16(22)7-5-15)9-18(20)21(26-13)27-8-2-3-14(11-24)12-27;1-3-5-4-2;1-2-3(4)5;/h5-8,11-12,18H,9-10,14H2,1-4H3;3-7,10-11,17H,1,8-9,13H2,2H3;4-7,9-10,14H,2-3,8,12H2,1H3;3-4H2,1-2H3;2H,1H2;1H
InChIKeyXIKACBAVEVUTKC-UHFFFAOYSA-N
MW1549.16 g/mol
LogP18.55
Rot. Bonds10

About tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride

tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride (PubChem CID 159253069) has the molecular formula C76H76Cl8N14O5 and a molecular weight of 1549.16 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride
PubChem CID159253069
Molecular FormulaC76H76Cl8N14O5
Molecular Weight1549.16 g/mol
Exact Mass1544.36
IUPAC Nametert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(C)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N.CCOCC.Cc1nc(N2CCCC(C#N)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1.Cc1nc(N2CCN(C(=O)OC(C)(C)C)C(C#N)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1.Cl
InChIInChI=1S/C25H25Cl2N5O2.C23H19Cl2N5O.C21H18Cl2N4.C4H10O.C3H3ClO.ClH/c1-15-29-22-12-21(27)19(16-5-7-17(26)8-6-16)11-20(22)23(30-15)31-9-10-32(18(13-28)14-31)24(33)34-25(2,3)4;1-3-22(31)30-9-8-29(13-17(30)12-26)23-19-10-18(15-4-6-16(24)7-5-15)20(25)11-21(19)27-14(2)28-23;1-13-25-20-10-19(23)17(15-4-6-16(22)7-5-15)9-18(20)21(26-13)27-8-2-3-14(11-24)12-27;1-3-5-4-2;1-2-3(4)5;/h5-8,11-12,18H,9-10,14H2,1-4H3;3-7,10-11,17H,1,8-9,13H2,2H3;4-7,9-10,14H,2-3,8,12H2,1H3;3-4H2,1-2H3;2H,1H2;1H
InChIKeyXIKACBAVEVUTKC-UHFFFAOYSA-N
XLogP18.55
TPSA234.58 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001549.16
LogP ≤ 518.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride with MolForge

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Related Compounds

Tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
CID 167612410
4-[7-Chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile
CID 118010153
tert-Butyl 4-(7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl)-2-cyanopiperazine-1-carboxylate
CID 118018923
1-[(E)-but-2-enoyl]-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-2-carboxamide;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-6-(4-chlorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile;ethane
CID 145048928
Tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile
CID 146453509
lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;N,N-dimethylpiperazine-2-carboxamide;N,N-dimethyl-1-piperidin-3-ylmethanamine;hydride;methane;molecular hydrogen;oxolane;propane;prop-2-enoyl chloride;dihydrochloride
CID 157564143
1-[(2S)-2-acetyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-isocyanopiperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-isocyanopiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-isocyanopiperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-propylpiperazin-1-yl]prop-2-en-1-one
CID 157802670
Tert-butyl 4-(7-chloro-6-methylquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
CID 157825687
7-chloro-6-(4-chlorophenyl)-4-(3-isocyanopiperidin-1-yl)quinazoline;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-isocyanopiperazin-1-yl]prop-2-en-1-one;N,N-diethylethanamine;prop-2-enoyl chloride;hydrochloride
CID 157825785
1-[7-Chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;prop-2-enoyl chloride
CID 157832410
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
lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;bis(N,N-dimethylpiperidine-3-carboxamide);hydride;oxolane;propane;prop-2-enoyl chloride;hydrochloride
CID 159394652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride?
The IUPAC name of tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride (CID 159253069) is tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride.
What is the SMILES notation for tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride?
The canonical SMILES for tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(C)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N.CCOCC.Cc1nc(N2CCCC(C#N)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1.Cc1nc(N2CCN(C(=O)OC(C)(C)C)C(C#N)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1.Cl.
What is the InChIKey of tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride?
The InChIKey is XIKACBAVEVUTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2.C23H19Cl2N5O.C21H18Cl2N4.C4H10O.C3H3ClO.ClH/c1-15-29-22-12-21(27)19(16-5-7-17(26)8-6-16)11-20(22)23(30-15)31-9-10-32(18(13-28)14-31)24(33)34-25(2,3)4;1-3-22(31)30-9-8-29(13-17(30)12-26)23-19-10-18(15-4-6-16(24)7-5-15)20(25)11-21(19)27-14(2)28-23;1-13-25-20-10-19(23)17(15-4-6-16(22)7-5-15)9-18(20)21(26-13)27-8-2-3-14(11-24)12-27;1-3-5-4-2;1-2-3(4)5;/h5-8,11-12,18H,9-10,14H2,1-4H3;3-7,10-11,17H,1,8-9,13H2,2H3;4-7,9-10,14H,2-3,8,12H2,1H3;3-4H2,1-2H3;2H,1H2;1H.
What are the key properties of tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride?
tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride has a molecular weight of 1549.16 g/mol, XLogP of 18.55, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;1-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperidine-3-carbonitrile;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile;ethoxyethane;prop-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 159253069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).