1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid

C25H25FN4O3 — CID 46185753

IUPAC1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(Nc3nc(-c4ccc(F)cc4)cc(N4CCOCC4)n3)cc2)CCC1
InChIInChI=1S/C25H25FN4O3/c26-19-6-2-17(3-7-19)21-16-22(30-12-14-33-15-13-30)29-24(28-21)27-20-8-4-18(5-9-20)25(23(31)32)10-1-11-25/h2-9,16H,1,10-15H2,(H,31,32)(H,27,28,29)
InChIKeyZOURNWMSROYSIR-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.37
Rot. Bonds6

About 1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid

1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid (PubChem CID 46185753) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
PubChem CID46185753
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(Nc3nc(-c4ccc(F)cc4)cc(N4CCOCC4)n3)cc2)CCC1
InChIInChI=1S/C25H25FN4O3/c26-19-6-2-17(3-7-19)21-16-22(30-12-14-33-15-13-30)29-24(28-21)27-20-8-4-18(5-9-20)25(23(31)32)10-1-11-25/h2-9,16H,1,10-15H2,(H,31,32)(H,27,28,29)
InChIKeyZOURNWMSROYSIR-UHFFFAOYSA-N
XLogP4.37
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid (CID 46185753) is 1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccc(Nc3nc(-c4ccc(F)cc4)cc(N4CCOCC4)n3)cc2)CCC1.
What is the InChIKey of 1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is ZOURNWMSROYSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c26-19-6-2-17(3-7-19)21-16-22(30-12-14-33-15-13-30)29-24(28-21)27-20-8-4-18(5-9-20)25(23(31)32)10-1-11-25/h2-9,16H,1,10-15H2,(H,31,32)(H,27,28,29).
What are the key properties of 1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 448.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 46185753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).