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

C27H26ClN5O4 — CID 148829458

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

(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 148829458) has the molecular formula C27H26ClN5O4 and a molecular weight of 519.99 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one
• PubChem CID: 148829458
• Molecular Formula: C27H26ClN5O4
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.17
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one
• SMILES: Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ncc(C(=O)N5CCOCC5)cn4)cc(Cl)c3O2)cn1
• InChI: InChI=1S/C27H26ClN5O4/c28-23-13-19(26-31-15-20(16-32-26)27(35)33-7-9-36-10-8-33)11-18-12-22(37-25(18)23)5-4-21(34)3-1-17-2-6-24(29)30-14-17/h1-3,6,11,13-16,22H,4-5,7-10,12H2,(H2,29,30)/b3-1+
• InChIKey: OTJPYTGRBJTEJW-HNQUOIGGSA-N
• XLogP: 3.61
• TPSA: 120.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	3.61
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-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one?

The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one (CID 148829458) is (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one.

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

The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one is Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ncc(C(=O)N5CCOCC5)cn4)cc(Cl)c3O2)cn1.

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

The InChIKey is OTJPYTGRBJTEJW-HNQUOIGGSA-N. The full InChI is InChI=1S/C27H26ClN5O4/c28-23-13-19(26-31-15-20(16-32-26)27(35)33-7-9-36-10-8-33)11-18-12-22(37-25(18)23)5-4-21(34)3-1-17-2-6-24(29)30-14-17/h1-3,6,11,13-16,22H,4-5,7-10,12H2,(H2,29,30)/b3-1+.

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

(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 519.99 g/mol, XLogP of 3.61, 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-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 148829458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).