2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid

C29H27FN4O4 — CID 155288582

IUPAC2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccncn4)c3C)c2C)cc(F)c1CNCC(=O)O
InChIInChI=1S/C29H27FN4O4/c1-17-20(19-12-24(30)23(27(13-19)38-3)14-32-15-28(35)36)6-4-7-21(17)22-8-5-9-25(18(22)2)34-29(37)26-10-11-31-16-33-26/h4-13,16,32H,14-15H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyZXAOYESVNAZDEE-UHFFFAOYSA-N
MW514.56 g/mol
LogP5.00
Rot. Bonds9

About 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid

2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid (PubChem CID 155288582) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid
PubChem CID155288582
Molecular FormulaC29H27FN4O4
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC Name2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccncn4)c3C)c2C)cc(F)c1CNCC(=O)O
InChIInChI=1S/C29H27FN4O4/c1-17-20(19-12-24(30)23(27(13-19)38-3)14-32-15-28(35)36)6-4-7-21(17)22-8-5-9-25(18(22)2)34-29(37)26-10-11-31-16-33-26/h4-13,16,32H,14-15H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyZXAOYESVNAZDEE-UHFFFAOYSA-N
XLogP5.00
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid (CID 155288582) is 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccncn4)c3C)c2C)cc(F)c1CNCC(=O)O.
What is the InChIKey of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid?
The InChIKey is ZXAOYESVNAZDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-17-20(19-12-24(30)23(27(13-19)38-3)14-32-15-28(35)36)6-4-7-21(17)22-8-5-9-25(18(22)2)34-29(37)26-10-11-31-16-33-26/h4-13,16,32H,14-15H2,1-3H3,(H,34,37)(H,35,36).
What are the key properties of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid?
2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid has a molecular weight of 514.56 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrimidine-4-carbonylamino)phenyl]phenyl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 155288582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).