2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid

C28H21F3N4O3S — CID 159599637

IUPAC2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid
SMILESCOc1ccc2nc(Cc3cc(C(F)(F)c4ccc(F)cc4)nc(Nc4ccc(CC(=O)O)cc4)n3)sc2c1
InChIInChI=1S/C28H21F3N4O3S/c1-38-21-10-11-22-23(15-21)39-25(34-22)14-20-13-24(28(30,31)17-4-6-18(29)7-5-17)35-27(33-20)32-19-8-2-16(3-9-19)12-26(36)37/h2-11,13,15H,12,14H2,1H3,(H,36,37)(H,32,33,35)
InChIKeyMLHNVSBOAFECND-UHFFFAOYSA-N
MW550.56 g/mol
LogP6.34
Rot. Bonds9

About 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid

2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid (PubChem CID 159599637) has the molecular formula C28H21F3N4O3S and a molecular weight of 550.56 g/mol. Its IUPAC name is 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid
PubChem CID159599637
Molecular FormulaC28H21F3N4O3S
Molecular Weight550.56 g/mol
Exact Mass550.13
IUPAC Name2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid
SMILESCOc1ccc2nc(Cc3cc(C(F)(F)c4ccc(F)cc4)nc(Nc4ccc(CC(=O)O)cc4)n3)sc2c1
InChIInChI=1S/C28H21F3N4O3S/c1-38-21-10-11-22-23(15-21)39-25(34-22)14-20-13-24(28(30,31)17-4-6-18(29)7-5-17)35-27(33-20)32-19-8-2-16(3-9-19)12-26(36)37/h2-11,13,15H,12,14H2,1H3,(H,36,37)(H,32,33,35)
InChIKeyMLHNVSBOAFECND-UHFFFAOYSA-N
XLogP6.34
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid (CID 159599637) is 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid is COc1ccc2nc(Cc3cc(C(F)(F)c4ccc(F)cc4)nc(Nc4ccc(CC(=O)O)cc4)n3)sc2c1.
What is the InChIKey of 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid?
The InChIKey is MLHNVSBOAFECND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O3S/c1-38-21-10-11-22-23(15-21)39-25(34-22)14-20-13-24(28(30,31)17-4-6-18(29)7-5-17)35-27(33-20)32-19-8-2-16(3-9-19)12-26(36)37/h2-11,13,15H,12,14H2,1H3,(H,36,37)(H,32,33,35).
What are the key properties of 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid?
2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid has a molecular weight of 550.56 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[difluoro-(4-fluorophenyl)methyl]-6-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 159599637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).