2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid

C28H27F3N4O3 — CID 58824007

IUPAC2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid
SMILESCOc1ccc(C)cc1N1C(N2CCN(c3cc(F)ccc3F)CC2)=Nc2c(F)cccc2C1CC(=O)O
InChIInChI=1S/C28H27F3N4O3/c1-17-6-9-25(38-2)24(14-17)35-22(16-26(36)37)19-4-3-5-21(31)27(19)32-28(35)34-12-10-33(11-13-34)23-15-18(29)7-8-20(23)30/h3-9,14-15,22H,10-13,16H2,1-2H3,(H,36,37)
InChIKeyVARURMRFFHKDSZ-UHFFFAOYSA-N
MW524.54 g/mol
LogP5.27
Rot. Bonds5

About 2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid

2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid (PubChem CID 58824007) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is 2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid
PubChem CID58824007
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC Name2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid
SMILESCOc1ccc(C)cc1N1C(N2CCN(c3cc(F)ccc3F)CC2)=Nc2c(F)cccc2C1CC(=O)O
InChIInChI=1S/C28H27F3N4O3/c1-17-6-9-25(38-2)24(14-17)35-22(16-26(36)37)19-4-3-5-21(31)27(19)32-28(35)34-12-10-33(11-13-34)23-15-18(29)7-8-20(23)30/h3-9,14-15,22H,10-13,16H2,1-2H3,(H,36,37)
InChIKeyVARURMRFFHKDSZ-UHFFFAOYSA-N
XLogP5.27
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid (CID 58824007) is 2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid is COc1ccc(C)cc1N1C(N2CCN(c3cc(F)ccc3F)CC2)=Nc2c(F)cccc2C1CC(=O)O.
What is the InChIKey of 2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid?
The InChIKey is VARURMRFFHKDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-17-6-9-25(38-2)24(14-17)35-22(16-26(36)37)19-4-3-5-21(31)27(19)32-28(35)34-12-10-33(11-13-34)23-15-18(29)7-8-20(23)30/h3-9,14-15,22H,10-13,16H2,1-2H3,(H,36,37).
What are the key properties of 2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid?
2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid has a molecular weight of 524.54 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 58824007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).