(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

C26H25ClN6O4 — CID 90196095

About (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 90196095) has the molecular formula C26H25ClN6O4 and a molecular weight of 520.98 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 90196095
• Molecular Formula: C26H25ClN6O4
• Molecular Weight: 520.98 g/mol
• Exact Mass: 520.16
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ncc(C(=O)N5CCOCC5)cn4)cc(Cl)c3O2)cn1
• InChI: InChI=1S/C26H25ClN6O4/c27-21-11-18(25-31-13-19(14-32-25)26(35)33-5-7-36-8-6-33)9-17-10-20(37-24(17)21)15-30-23(34)4-2-16-1-3-22(28)29-12-16/h1-4,9,11-14,20H,5-8,10,15H2,(H2,28,29)(H,30,34)/b4-2+
• InChIKey: FVEDCZRKFGHEJR-DUXPYHPUSA-N
• XLogP: 2.38
• TPSA: 132.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.98
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
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)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 90196095) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ncc(C(=O)N5CCOCC5)cn4)cc(Cl)c3O2)cn1.

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

The InChIKey is FVEDCZRKFGHEJR-DUXPYHPUSA-N. The full InChI is InChI=1S/C26H25ClN6O4/c27-21-11-18(25-31-13-19(14-32-25)26(35)33-5-7-36-8-6-33)9-17-10-20(37-24(17)21)15-30-23(34)4-2-16-1-3-22(28)29-12-16/h1-4,9,11-14,20H,5-8,10,15H2,(H2,28,29)(H,30,34)/b4-2+.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 520.98 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 90196095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).