(E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

C25H24FN5O2 — CID 162373201

IUPAC(E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCOCC3)c(F)c2)n1
InChIInChI=1S/C25H24FN5O2/c1-17-14-19(4-3-8-27)15-18(2)24(17)33-23-7-9-28-25(30-23)29-20-5-6-22(21(26)16-20)31-10-12-32-13-11-31/h3-7,9,14-16H,10-13H2,1-2H3,(H,28,29,30)/b4-3+
InChIKeyKTQOTNQKUBGZEI-ONEGZZNKSA-N
MW445.50 g/mol
LogP5.14
Rot. Bonds6

About (E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

(E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 162373201) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is (E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID162373201
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name(E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCOCC3)c(F)c2)n1
InChIInChI=1S/C25H24FN5O2/c1-17-14-19(4-3-8-27)15-18(2)24(17)33-23-7-9-28-25(30-23)29-20-5-6-22(21(26)16-20)31-10-12-32-13-11-31/h3-7,9,14-16H,10-13H2,1-2H3,(H,28,29,30)/b4-3+
InChIKeyKTQOTNQKUBGZEI-ONEGZZNKSA-N
XLogP5.14
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (CID 162373201) is (E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCOCC3)c(F)c2)n1.
What is the InChIKey of (E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is KTQOTNQKUBGZEI-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-17-14-19(4-3-8-27)15-18(2)24(17)33-23-7-9-28-25(30-23)29-20-5-6-22(21(26)16-20)31-10-12-32-13-11-31/h3-7,9,14-16H,10-13H2,1-2H3,(H,28,29,30)/b4-3+.
What are the key properties of (E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
(E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 445.50 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 162373201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).