2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid

C27H25ClF2N4O3 — CID 18444431

IUPAC2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
SMILESCOc1ccc(Cl)cc1N1C(N2CCN(c3ccc(F)cc3)CC2)=Nc2c(F)cccc2C1CC(=O)O
InChIInChI=1S/C27H25ClF2N4O3/c1-37-24-10-5-17(28)15-23(24)34-22(16-25(35)36)20-3-2-4-21(30)26(20)31-27(34)33-13-11-32(12-14-33)19-8-6-18(29)7-9-19/h2-10,15,22H,11-14,16H2,1H3,(H,35,36)
InChIKeyBBNROSCLKKLBBG-UHFFFAOYSA-N
MW526.97 g/mol
LogP5.47
Rot. Bonds5

About 2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid

2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 18444431) has the molecular formula C27H25ClF2N4O3 and a molecular weight of 526.97 g/mol. Its IUPAC name is 2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
PubChem CID18444431
Molecular FormulaC27H25ClF2N4O3
Molecular Weight526.97 g/mol
Exact Mass526.16
IUPAC Name2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
SMILESCOc1ccc(Cl)cc1N1C(N2CCN(c3ccc(F)cc3)CC2)=Nc2c(F)cccc2C1CC(=O)O
InChIInChI=1S/C27H25ClF2N4O3/c1-37-24-10-5-17(28)15-23(24)34-22(16-25(35)36)20-3-2-4-21(30)26(20)31-27(34)33-13-11-32(12-14-33)19-8-6-18(29)7-9-19/h2-10,15,22H,11-14,16H2,1H3,(H,35,36)
InChIKeyBBNROSCLKKLBBG-UHFFFAOYSA-N
XLogP5.47
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.97
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid (CID 18444431) is 2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid is COc1ccc(Cl)cc1N1C(N2CCN(c3ccc(F)cc3)CC2)=Nc2c(F)cccc2C1CC(=O)O.
What is the InChIKey of 2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid?
The InChIKey is BBNROSCLKKLBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N4O3/c1-37-24-10-5-17(28)15-23(24)34-22(16-25(35)36)20-3-2-4-21(30)26(20)31-27(34)33-13-11-32(12-14-33)19-8-6-18(29)7-9-19/h2-10,15,22H,11-14,16H2,1H3,(H,35,36).
What are the key properties of 2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid?
2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 526.97 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 18444431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).