1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one

C25H28FN5O2 — CID 59174332

IUPAC1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1
InChIInChI=1S/C25H28FN5O2/c1-17(2)13-23(32)18-7-5-8-19(14-18)28-24-22(26)16-27-25(30-24)29-20-9-6-10-21(15-20)33-12-11-31(3)4/h5-10,13-16H,11-12H2,1-4H3,(H2,27,28,29,30)
InChIKeyJEAVJRIQZJZWJQ-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.19
Rot. Bonds10

About 1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one

1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one (PubChem CID 59174332) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
PubChem CID59174332
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1
InChIInChI=1S/C25H28FN5O2/c1-17(2)13-23(32)18-7-5-8-19(14-18)28-24-22(26)16-27-25(30-24)29-20-9-6-10-21(15-20)33-12-11-31(3)4/h5-10,13-16H,11-12H2,1-4H3,(H2,27,28,29,30)
InChIKeyJEAVJRIQZJZWJQ-UHFFFAOYSA-N
XLogP5.19
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one (CID 59174332) is 1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1.
What is the InChIKey of 1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The InChIKey is JEAVJRIQZJZWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-17(2)13-23(32)18-7-5-8-19(14-18)28-24-22(26)16-27-25(30-24)29-20-9-6-10-21(15-20)33-12-11-31(3)4/h5-10,13-16H,11-12H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one has a molecular weight of 449.53 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 59174332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).