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

C29H26F2N4O3 — CID 129012895

IUPAC(E)-1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3ccc(CC(=O)/C=C/c4ccccc4)cc3)n2)cc1F
InChIInChI=1S/C29H26F2N4O3/c1-37-15-16-38-27-14-12-23(18-25(27)30)34-29-32-19-26(31)28(35-29)33-22-10-7-21(8-11-22)17-24(36)13-9-20-5-3-2-4-6-20/h2-14,18-19H,15-17H2,1H3,(H2,32,33,34,35)/b13-9+
InChIKeyLTZBEEWVHZAUTF-UKTHLTGXSA-N
MW516.55 g/mol
LogP6.09
Rot. Bonds12

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

(E)-1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one (PubChem CID 129012895) has the molecular formula C29H26F2N4O3 and a molecular weight of 516.55 g/mol. Its IUPAC name is (E)-1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one
PubChem CID129012895
Molecular FormulaC29H26F2N4O3
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Name(E)-1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3ccc(CC(=O)/C=C/c4ccccc4)cc3)n2)cc1F
InChIInChI=1S/C29H26F2N4O3/c1-37-15-16-38-27-14-12-23(18-25(27)30)34-29-32-19-26(31)28(35-29)33-22-10-7-21(8-11-22)17-24(36)13-9-20-5-3-2-4-6-20/h2-14,18-19H,15-17H2,1H3,(H2,32,33,34,35)/b13-9+
InChIKeyLTZBEEWVHZAUTF-UKTHLTGXSA-N
XLogP6.09
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 56.09
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 (E)-1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one (CID 129012895) is (E)-1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one is COCCOc1ccc(Nc2ncc(F)c(Nc3ccc(CC(=O)/C=C/c4ccccc4)cc3)n2)cc1F.
What is the InChIKey of (E)-1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one?
The InChIKey is LTZBEEWVHZAUTF-UKTHLTGXSA-N. The full InChI is InChI=1S/C29H26F2N4O3/c1-37-15-16-38-27-14-12-23(18-25(27)30)34-29-32-19-26(31)28(35-29)33-22-10-7-21(8-11-22)17-24(36)13-9-20-5-3-2-4-6-20/h2-14,18-19H,15-17H2,1H3,(H2,32,33,34,35)/b13-9+.
What are the key properties of (E)-1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one?
(E)-1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one has a molecular weight of 516.55 g/mol, XLogP of 6.09, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 129012895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).