(E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide

C25H23N5O3 — CID 122286941

About (E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide

(E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 122286941) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 122286941
• Molecular Formula: C25H23N5O3
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.18
• IUPAC Name: (E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)/C=C/c4ccco4)cc3)n2)cc1
• InChI: InChI=1S/C25H23N5O3/c1-17-16-23(27-18-9-11-21(32-2)12-10-18)30-25(26-17)29-20-7-5-19(6-8-20)28-24(31)14-13-22-4-3-15-33-22/h3-16H,1-2H3,(H,28,31)(H2,26,27,29,30)/b14-13+
• InChIKey: BTPZHWOWGYQACR-BUHFOSPRSA-N
• XLogP: 5.53
• TPSA: 101.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	5.53
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-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 122286941) is (E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)/C=C/c4ccco4)cc3)n2)cc1.

What is the InChIKey of (E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is BTPZHWOWGYQACR-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-17-16-23(27-18-9-11-21(32-2)12-10-18)30-25(26-17)29-20-7-5-19(6-8-20)28-24(31)14-13-22-4-3-15-33-22/h3-16H,1-2H3,(H,28,31)(H2,26,27,29,30)/b14-13+.

What are the key properties of (E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?

(E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 441.49 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122286941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).