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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Related Compounds

2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid
CID 58824007
2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 122646419
CID 175827916
CID 175827916
methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate
CID 58824046
2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid
CID 147233299
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid
CID 11576765
2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 89432830
ethane;methyl 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 145116039
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 87684629
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 12993535
methyl 2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 58941065
2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid
CID 138720521

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).