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

C23H20ClFN4O2 — CID 143967256

IUPAC(E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal
SMILESO=C/C=C/c1cccc(-c2cnc(Nc3cc(F)cc(Cl)c3)nc2N2CCOCC2)c1
InChIInChI=1S/C23H20ClFN4O2/c24-18-12-19(25)14-20(13-18)27-23-26-15-21(22(28-23)29-6-9-31-10-7-29)17-5-1-3-16(11-17)4-2-8-30/h1-5,8,11-15H,6-7,9-10H2,(H,26,27,28)/b4-2+
InChIKeyCSWNPSPASJJTRZ-DUXPYHPUSA-N
MW438.89 g/mol
LogP4.73
Rot. Bonds6

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

(E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal (PubChem CID 143967256) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal
PubChem CID143967256
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name(E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal
SMILESO=C/C=C/c1cccc(-c2cnc(Nc3cc(F)cc(Cl)c3)nc2N2CCOCC2)c1
InChIInChI=1S/C23H20ClFN4O2/c24-18-12-19(25)14-20(13-18)27-23-26-15-21(22(28-23)29-6-9-31-10-7-29)17-5-1-3-16(11-17)4-2-8-30/h1-5,8,11-15H,6-7,9-10H2,(H,26,27,28)/b4-2+
InChIKeyCSWNPSPASJJTRZ-DUXPYHPUSA-N
XLogP4.73
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal?
The IUPAC name of (E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal (CID 143967256) is (E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal is O=C/C=C/c1cccc(-c2cnc(Nc3cc(F)cc(Cl)c3)nc2N2CCOCC2)c1.
What is the InChIKey of (E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal?
The InChIKey is CSWNPSPASJJTRZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c24-18-12-19(25)14-20(13-18)27-23-26-15-21(22(28-23)29-6-9-31-10-7-29)17-5-1-3-16(11-17)4-2-8-30/h1-5,8,11-15H,6-7,9-10H2,(H,26,27,28)/b4-2+.
What are the key properties of (E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal?
(E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal has a molecular weight of 438.89 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal is sourced from PubChem (CID 143967256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).