(E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide

C32H31ClFN5O2 — CID 71658877

IUPAC(E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1cccc(NC(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C32H31ClFN5O2/c1-22-28(14-12-23-7-5-10-26(18-23)37-31(40)11-6-16-39(2)3)32(36-21-35-22)38-27-13-15-30(29(33)19-27)41-20-24-8-4-9-25(34)17-24/h4-15,17-19,21H,16,20H2,1-3H3,(H,37,40)(H,35,36,38)/b11-6+,14-12+
InChIKeyLGRVXYADPSWNIY-RGNKTVKFSA-N
MW572.08 g/mol
LogP7.13
Rot. Bonds11

About (E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 71658877) has the molecular formula C32H31ClFN5O2 and a molecular weight of 572.08 g/mol. Its IUPAC name is (E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID71658877
Molecular FormulaC32H31ClFN5O2
Molecular Weight572.08 g/mol
Exact Mass571.22
IUPAC Name(E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1cccc(NC(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C32H31ClFN5O2/c1-22-28(14-12-23-7-5-10-26(18-23)37-31(40)11-6-16-39(2)3)32(36-21-35-22)38-27-13-15-30(29(33)19-27)41-20-24-8-4-9-25(34)17-24/h4-15,17-19,21H,16,20H2,1-3H3,(H,37,40)(H,35,36,38)/b11-6+,14-12+
InChIKeyLGRVXYADPSWNIY-RGNKTVKFSA-N
XLogP7.13
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.08
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 71658877) is (E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide is Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1cccc(NC(=O)/C=C/CN(C)C)c1.
What is the InChIKey of (E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is LGRVXYADPSWNIY-RGNKTVKFSA-N. The full InChI is InChI=1S/C32H31ClFN5O2/c1-22-28(14-12-23-7-5-10-26(18-23)37-31(40)11-6-16-39(2)3)32(36-21-35-22)38-27-13-15-30(29(33)19-27)41-20-24-8-4-9-25(34)17-24/h4-15,17-19,21H,16,20H2,1-3H3,(H,37,40)(H,35,36,38)/b11-6+,14-12+.
What are the key properties of (E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 572.08 g/mol, XLogP of 7.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]ethenyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 71658877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).