(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one

C28H27N5O4 — CID 159029436

About (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one

(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 159029436) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one
• PubChem CID: 159029436
• Molecular Formula: C28H27N5O4
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.21
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one
• SMILES: Cc1cc(-c2ncc(C(=O)N3CCOCC3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12
• InChI: InChI=1S/C28H27N5O4/c1-18-12-21(27-31-16-22(17-32-27)28(35)33-8-10-36-11-9-33)13-20-14-24(37-26(18)20)6-5-23(34)4-2-19-3-7-25(29)30-15-19/h2-4,7,12-17H,5-6,8-11H2,1H3,(H2,29,30)/b4-2+
• InChIKey: WLJIOHALUJTQGY-DUXPYHPUSA-N
• XLogP: 3.86
• TPSA: 124.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one?

The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one (CID 159029436) is (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one.

What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one?

The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one is Cc1cc(-c2ncc(C(=O)N3CCOCC3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.

What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one?

The InChIKey is WLJIOHALUJTQGY-DUXPYHPUSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-18-12-21(27-31-16-22(17-32-27)28(35)33-8-10-36-11-9-33)13-20-14-24(37-26(18)20)6-5-23(34)4-2-19-3-7-25(29)30-15-19/h2-4,7,12-17H,5-6,8-11H2,1H3,(H2,29,30)/b4-2+.

What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one?

(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 497.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 159029436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).