3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid

C23H20ClFN4O3 — CID 68646465

IUPAC3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)c1
InChIInChI=1S/C23H20ClFN4O3/c24-19-13-17(5-6-20(19)25)27-23-26-14-18(22(28-23)29-8-10-32-11-9-29)16-3-1-2-15(12-16)4-7-21(30)31/h1-7,12-14H,8-11H2,(H,30,31)(H,26,27,28)
InChIKeyNREPLKMBEWISFB-UHFFFAOYSA-N
MW454.89 g/mol
LogP4.61
Rot. Bonds6

About 3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid

3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 68646465) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is 3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID68646465
Molecular FormulaC23H20ClFN4O3
Molecular Weight454.89 g/mol
Exact Mass454.12
IUPAC Name3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)c1
InChIInChI=1S/C23H20ClFN4O3/c24-19-13-17(5-6-20(19)25)27-23-26-14-18(22(28-23)29-8-10-32-11-9-29)16-3-1-2-15(12-16)4-7-21(30)31/h1-7,12-14H,8-11H2,(H,30,31)(H,26,27,28)
InChIKeyNREPLKMBEWISFB-UHFFFAOYSA-N
XLogP4.61
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 68646465) is 3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)c1.
What is the InChIKey of 3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is NREPLKMBEWISFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c24-19-13-17(5-6-20(19)25)27-23-26-14-18(22(28-23)29-8-10-32-11-9-29)16-3-1-2-15(12-16)4-7-21(30)31/h1-7,12-14H,8-11H2,(H,30,31)(H,26,27,28).
What are the key properties of 3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 454.89 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68646465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).