1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one

C23H22F2N4O3 — CID 59174350

IUPAC1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1
InChIInChI=1S/C23H22F2N4O3/c1-14(2)21(30)15-5-4-6-16(11-15)27-22-19(25)13-26-23(29-22)28-17-7-8-20(18(24)12-17)32-10-9-31-3/h4-8,11-13H,1,9-10H2,2-3H3,(H2,26,27,28,29)
InChIKeyVXHVKNHBTCMKOB-UHFFFAOYSA-N
MW440.45 g/mol
LogP5.03
Rot. Bonds10

About 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one

1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one (PubChem CID 59174350) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
PubChem CID59174350
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1
InChIInChI=1S/C23H22F2N4O3/c1-14(2)21(30)15-5-4-6-16(11-15)27-22-19(25)13-26-23(29-22)28-17-7-8-20(18(24)12-17)32-10-9-31-3/h4-8,11-13H,1,9-10H2,2-3H3,(H2,26,27,28,29)
InChIKeyVXHVKNHBTCMKOB-UHFFFAOYSA-N
XLogP5.03
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one (CID 59174350) is 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.
What is the InChIKey of 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The InChIKey is VXHVKNHBTCMKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-14(2)21(30)15-5-4-6-16(11-15)27-22-19(25)13-26-23(29-22)28-17-7-8-20(18(24)12-17)32-10-9-31-3/h4-8,11-13H,1,9-10H2,2-3H3,(H2,26,27,28,29).
What are the key properties of 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 440.45 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 59174350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).