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

C38H28Cl2F6N12O6 — CID 167576547

IUPAC7-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
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C#N.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H15ClN6O2.C17H13ClN6O.C4F6O3/c1-2-15(25)24-4-3-23(8-14(24)16(20)26)17-11-5-10(7-19)12(18)6-13(11)21-9-22-17;1-2-16(25)24-4-3-23(9-12(24)8-20)17-13-5-11(7-19)14(18)6-15(13)21-10-22-17;5-3(6,7)1(11)13-2(12)4(8,9)10/h2,5-6,9,14H,1,3-4,8H2,(H2,20,26);2,5-6,10,12H,1,3-4,9H2;
InChIKeyGPOGMUGSRJEYSL-UHFFFAOYSA-N
MW933.61 g/mol
LogP3.91
Rot. Bonds5

About 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

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 (PubChem CID 167576547) has the molecular formula C38H28Cl2F6N12O6 and a molecular weight of 933.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID167576547
Molecular FormulaC38H28Cl2F6N12O6
Molecular Weight933.61 g/mol
Exact Mass932.15
IUPAC Name7-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
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C#N.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H15ClN6O2.C17H13ClN6O.C4F6O3/c1-2-15(25)24-4-3-23(8-14(24)16(20)26)17-11-5-10(7-19)12(18)6-13(11)21-9-22-17;1-2-16(25)24-4-3-23(9-12(24)8-20)17-13-5-11(7-19)14(18)6-15(13)21-10-22-17;5-3(6,7)1(11)13-2(12)4(8,9)10/h2,5-6,9,14H,1,3-4,8H2,(H2,20,26);2,5-6,10,12H,1,3-4,9H2;
InChIKeyGPOGMUGSRJEYSL-UHFFFAOYSA-N
XLogP3.91
TPSA256.49 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.61
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
1-(7-Chloro-6-isocyanoquinazolin-4-yl)piperidine-3-carboxamide;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;prop-2-enoyl chloride;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 161406384
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
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3-cyanobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,5-difluorobenzamide
CID 68879905
(S)-1-acryloyl-4-(7-chloro-6-(4-chlorophenyl)quinazolin-4-yl)piperazine-2-carboxamide
CID 118010145
4-[7-Chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide
CID 118010146
tert-Butyl2-carbamoyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylate
CID 118010228
2-(Tert-butylcarbamoyl)-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010230
1-Acryloyl-4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide
CID 118010273
2-Carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010346
(E)-4-(7-Chloro-6-(4-chlorophenyl)quinazolin-4-yl)-1-(4-(dimethylamino)but-2-enoyl)piperazine-2-carboxamide
CID 118010357
Tert-butyl 2-carbamoyl-4-(7-chloro-6-(4-chlorophenyl)quinazolin-4-yl)piperazine-1-carboxylate
CID 118010462

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C#N.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is GPOGMUGSRJEYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2.C17H13ClN6O.C4F6O3/c1-2-15(25)24-4-3-23(8-14(24)16(20)26)17-11-5-10(7-19)12(18)6-13(11)21-9-22-17;1-2-16(25)24-4-3-23(9-12(24)8-20)17-13-5-11(7-19)14(18)6-15(13)21-10-22-17;5-3(6,7)1(11)13-2(12)4(8,9)10/h2,5-6,9,14H,1,3-4,8H2,(H2,20,26);2,5-6,10,12H,1,3-4,9H2;.
What are the key properties of 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?
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 has a molecular weight of 933.61 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167576547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).