2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

C35H34FN5O2 — CID 73058345

IUPAC2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccc(F)cc3)N2c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C35H34FN5O2/c1-25(42)39-19-21-40(22-20-39)35-38-32-10-6-5-9-31(32)33(23-34(43)37-24-26-11-15-29(36)16-12-26)41(35)30-17-13-28(14-18-30)27-7-3-2-4-8-27/h2-18,33H,19-24H2,1H3,(H,37,43)
InChIKeyOHPSKBRMEYSIDM-UHFFFAOYSA-N
MW575.69 g/mol
LogP5.91
Rot. Bonds6

About 2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 73058345) has the molecular formula C35H34FN5O2 and a molecular weight of 575.69 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID73058345
Molecular FormulaC35H34FN5O2
Molecular Weight575.69 g/mol
Exact Mass575.27
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccc(F)cc3)N2c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C35H34FN5O2/c1-25(42)39-19-21-40(22-20-39)35-38-32-10-6-5-9-31(32)33(23-34(43)37-24-26-11-15-29(36)16-12-26)41(35)30-17-13-28(14-18-30)27-7-3-2-4-8-27/h2-18,33H,19-24H2,1H3,(H,37,43)
InChIKeyOHPSKBRMEYSIDM-UHFFFAOYSA-N
XLogP5.91
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 90669930
2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 73055986
N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen
CID 142385610
2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 18444406
2-(1-benzoylpiperidin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 46294982
4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid
CID 18444409
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 8904385
4-(2-ethylphenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107645
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 42266624
1-[(4-fluorophenyl)methyl]-3-[1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]urea
CID 42883941
N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108946407

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 73058345) is 2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is CC(=O)N1CCN(C2=Nc3ccccc3C(CC(=O)NCc3ccc(F)cc3)N2c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is OHPSKBRMEYSIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O2/c1-25(42)39-19-21-40(22-20-39)35-38-32-10-6-5-9-31(32)33(23-34(43)37-24-26-11-15-29(36)16-12-26)41(35)30-17-13-28(14-18-30)27-7-3-2-4-8-27/h2-18,33H,19-24H2,1H3,(H,37,43).
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 575.69 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 73058345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).