4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile

C25H24Cl2N6O — CID 118010356

IUPAC4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile
SMILESCN(C)C/C=C/C(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N
InChIInChI=1S/C25H24Cl2N6O/c1-31(2)9-3-4-24(34)33-11-10-32(15-19(33)14-28)25-21-12-20(17-5-7-18(26)8-6-17)22(27)13-23(21)29-16-30-25/h3-8,12-13,16,19H,9-11,15H2,1-2H3/b4-3+
InChIKeyGAOIMTNWWUANQP-ONEGZZNKSA-N
MW495.41 g/mol
LogP4.26
Rot. Bonds5

About 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile

4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile (PubChem CID 118010356) has the molecular formula C25H24Cl2N6O and a molecular weight of 495.41 g/mol. Its IUPAC name is 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile
PubChem CID118010356
Molecular FormulaC25H24Cl2N6O
Molecular Weight495.41 g/mol
Exact Mass494.14
IUPAC Name4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile
SMILESCN(C)C/C=C/C(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N
InChIInChI=1S/C25H24Cl2N6O/c1-31(2)9-3-4-24(34)33-11-10-32(15-19(33)14-28)25-21-12-20(17-5-7-18(26)8-6-17)22(27)13-23(21)29-16-30-25/h3-8,12-13,16,19H,9-11,15H2,1-2H3/b4-3+
InChIKeyGAOIMTNWWUANQP-ONEGZZNKSA-N
XLogP4.26
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile?
The IUPAC name of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile (CID 118010356) is 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile.
What is the SMILES notation for 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile?
The canonical SMILES for 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile is CN(C)C/C=C/C(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N.
What is the InChIKey of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile?
The InChIKey is GAOIMTNWWUANQP-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H24Cl2N6O/c1-31(2)9-3-4-24(34)33-11-10-32(15-19(33)14-28)25-21-12-20(17-5-7-18(26)8-6-17)22(27)13-23(21)29-16-30-25/h3-8,12-13,16,19H,9-11,15H2,1-2H3/b4-3+.
What are the key properties of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile?
4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile has a molecular weight of 495.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carbonitrile is sourced from PubChem (CID 118010356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).