(E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid

C23H25N5O3 — CID 143529765

About (E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid

(E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid (PubChem CID 143529765) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid
• PubChem CID: 143529765
• Molecular Formula: C23H25N5O3
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.20
• IUPAC Name: (E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid
• SMILES: CCNc1ncnc(Nc2ccc(Oc3ccc(C)nc3)c(C)c2)c1/C=C(\C)C(=O)O
• InChI: InChI=1S/C23H25N5O3/c1-5-24-21-19(11-15(3)23(29)30)22(27-13-26-21)28-17-7-9-20(14(2)10-17)31-18-8-6-16(4)25-12-18/h6-13H,5H2,1-4H3,(H,29,30)(H2,24,26,27,28)/b15-11+
• InChIKey: JXUJEWQJMRCAED-RVDMUPIBSA-N
• XLogP: 4.94
• TPSA: 109.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid (CID 143529765) is (E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid is CCNc1ncnc(Nc2ccc(Oc3ccc(C)nc3)c(C)c2)c1/C=C(\C)C(=O)O.

What is the InChIKey of (E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid?

The InChIKey is JXUJEWQJMRCAED-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-5-24-21-19(11-15(3)23(29)30)22(27-13-26-21)28-17-7-9-20(14(2)10-17)31-18-8-6-16(4)25-12-18/h6-13H,5H2,1-4H3,(H,29,30)(H2,24,26,27,28)/b15-11+.

What are the key properties of (E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid?

(E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid has a molecular weight of 419.49 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 143529765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).