1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid

C26H23FN4O3 — CID 46183764

IUPAC1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid
SMILESCc1noc(C)c1-c1cc(Nc2ccc(C3(C(=O)O)CCC3)cc2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H23FN4O3/c1-15-23(16(2)34-31-15)21-14-22(30-24(29-21)17-4-8-19(27)9-5-17)28-20-10-6-18(7-11-20)26(25(32)33)12-3-13-26/h4-11,14H,3,12-13H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyDKHYZYNEPKMQLV-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.80
Rot. Bonds6

About 1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid

1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid (PubChem CID 46183764) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid
PubChem CID46183764
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Name1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid
SMILESCc1noc(C)c1-c1cc(Nc2ccc(C3(C(=O)O)CCC3)cc2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H23FN4O3/c1-15-23(16(2)34-31-15)21-14-22(30-24(29-21)17-4-8-19(27)9-5-17)28-20-10-6-18(7-11-20)26(25(32)33)12-3-13-26/h4-11,14H,3,12-13H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyDKHYZYNEPKMQLV-UHFFFAOYSA-N
XLogP5.80
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid (CID 46183764) is 1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid is Cc1noc(C)c1-c1cc(Nc2ccc(C3(C(=O)O)CCC3)cc2)nc(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is DKHYZYNEPKMQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-15-23(16(2)34-31-15)21-14-22(30-24(29-21)17-4-8-19(27)9-5-17)28-20-10-6-18(7-11-20)26(25(32)33)12-3-13-26/h4-11,14H,3,12-13H2,1-2H3,(H,32,33)(H,28,29,30).
What are the key properties of 1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 458.49 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 46183764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).