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

C38H28Cl2F6N12O6 — CID 162252158

IUPAC4-(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
SMILESO=C(OC(=O)C(F)(F)F)C(F)(F)F.[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C#N)C3)ncnc2cc1Cl.[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C(N)=O)C3)ncnc2cc1Cl
InChIInChI=1S/C17H15ClN6O2.C17H13ClN6O.C4F6O3/c1-3-15(25)24-5-4-23(8-14(24)16(19)26)17-10-6-13(20-2)11(18)7-12(10)21-9-22-17;1-3-16(25)24-5-4-23(9-11(24)8-19)17-12-6-15(20-2)13(18)7-14(12)21-10-22-17;5-3(6,7)1(11)13-2(12)4(8,9)10/h3,6-7,9,14H,1,4-5,8H2,(H2,19,26);3,6-7,10-11H,1,4-5,9H2;
InChIKeyZYCXILCHEDSHLQ-UHFFFAOYSA-N
MW933.61 g/mol
LogP5.26
Rot. Bonds5

About 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

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 (PubChem CID 162252158) has the molecular formula C38H28Cl2F6N12O6 and a molecular weight of 933.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID162252158
Molecular FormulaC38H28Cl2F6N12O6
Molecular Weight933.61 g/mol
Exact Mass932.15
IUPAC Name4-(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
SMILESO=C(OC(=O)C(F)(F)F)C(F)(F)F.[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C#N)C3)ncnc2cc1Cl.[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C(N)=O)C3)ncnc2cc1Cl
InChIInChI=1S/C17H15ClN6O2.C17H13ClN6O.C4F6O3/c1-3-15(25)24-5-4-23(8-14(24)16(19)26)17-10-6-13(20-2)11(18)7-12(10)21-9-22-17;1-3-16(25)24-5-4-23(9-11(24)8-19)17-12-6-15(20-2)13(18)7-14(12)21-10-22-17;5-3(6,7)1(11)13-2(12)4(8,9)10/h3,6-7,9,14H,1,4-5,8H2,(H2,19,26);3,6-7,10-11H,1,4-5,9H2;
InChIKeyZYCXILCHEDSHLQ-UHFFFAOYSA-N
XLogP5.26
TPSA217.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
4-(7-Chloro-6-isocyanoquinazolin-4-yl)-1-prop-2-enoylpiperazine-2-carboxamide
CID 140686382
Tert-butyl 2-carbamoyl-4-(7-chloro-6-isocyanoquinazolin-4-yl)piperazine-1-carboxylate
CID 140867988
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OC(=O)C(F)(F)F)C(F)(F)F.[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C#N)C3)ncnc2cc1Cl.[C-]#[N+]c1cc2c(N3CCN(C(=O)C=C)C(C(N)=O)C3)ncnc2cc1Cl.
What is the InChIKey of 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?
The InChIKey is ZYCXILCHEDSHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2.C17H13ClN6O.C4F6O3/c1-3-15(25)24-5-4-23(8-14(24)16(19)26)17-10-6-13(20-2)11(18)7-12(10)21-9-22-17;1-3-16(25)24-5-4-23(9-11(24)8-19)17-12-6-15(20-2)13(18)7-14(12)21-10-22-17;5-3(6,7)1(11)13-2(12)4(8,9)10/h3,6-7,9,14H,1,4-5,8H2,(H2,19,26);3,6-7,10-11H,1,4-5,9H2;.
What are the key properties of 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?
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 has a molecular weight of 933.61 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162252158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).