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

C48H44Cl4N10O3 — CID 146453509

IUPACtert-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
SMILESC=CC(=O)N1CCN(c2nc(C)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N.Cc1nc(N2CCN(C(=O)OC(C)(C)C)C(C#N)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1
InChIInChI=1S/C25H25Cl2N5O2.C23H19Cl2N5O/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/h5-8,11-12,18H,9-10,14H2,1-4H3;3-7,10-11,17H,1,8-9,13H2,2H3
InChIKeyDNRORYIQWHGRJD-UHFFFAOYSA-N
MW950.76 g/mol
LogP10.50
Rot. Bonds5

About 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

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 (PubChem CID 146453509) has the molecular formula C48H44Cl4N10O3 and a molecular weight of 950.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID146453509
Molecular FormulaC48H44Cl4N10O3
Molecular Weight950.76 g/mol
Exact Mass948.24
IUPAC Nametert-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
SMILESC=CC(=O)N1CCN(c2nc(C)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N.Cc1nc(N2CCN(C(=O)OC(C)(C)C)C(C#N)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1
InChIInChI=1S/C25H25Cl2N5O2.C23H19Cl2N5O/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/h5-8,11-12,18H,9-10,14H2,1-4H3;3-7,10-11,17H,1,8-9,13H2,2H3
InChIKeyDNRORYIQWHGRJD-UHFFFAOYSA-N
XLogP10.50
TPSA155.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.76
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile with MolForge

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Related Compounds

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
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
1-[4-[2-[[4-[Bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]piperazin-1-yl]ethanone
CID 58808965
1-[4-[7-Chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 91669182
4-[7-Chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid
CID 118009454
1-[4-[2-Amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118009675
4-[7-Chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile
CID 118010121
4-[7-Chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile
CID 118010153
1-[4-[7-Chloro-6-(2-chlorophenyl)-4-quinazolinyl]-1-piperazinyl]-2-propen-1-one
CID 118010164
(S)-1-Acryloyl-4-(7-chloro-6-(4-chlorophenyl)quinazolin-4-yl)piperazine-2-carbonitrile
CID 118010192
tert-Butyl 2-carbamoyl-4-(7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 118010239
Tert-butyl 4-(7-chloro-6-(2-chlorophenyl)quinazolin-4-yl)piperazine-1-carboxylate
CID 118010245

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;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN(c2nc(C)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N.Cc1nc(N2CCN(C(=O)OC(C)(C)C)C(C#N)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1.
What is the InChIKey of 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?
The InChIKey is DNRORYIQWHGRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2.C23H19Cl2N5O/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/h5-8,11-12,18H,9-10,14H2,1-4H3;3-7,10-11,17H,1,8-9,13H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 950.76 g/mol, XLogP of 10.50, 5 rotatable bonds, 0 hydrogen bond donors, and 11 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;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile is sourced from PubChem (CID 146453509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).