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

C27H26ClN5O4 — CID 123650886

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

3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[5-(morpholine-4-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123650886) has the molecular formula C27H26ClN5O4 and a molecular weight of 519.99 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[5-(morpholine-4-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[5-(morpholine-4-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123650886
• Molecular Formula: C27H26ClN5O4
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.17
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[5-(morpholine-4-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(C=CC(=O)NCC2Cc3c(-c4ccc(C(=O)N5CCOCC5)cn4)ccc(Cl)c3O2)cn1
• InChI: InChI=1S/C27H26ClN5O4/c28-22-5-4-20(23-6-3-18(15-30-23)27(35)33-9-11-36-12-10-33)21-13-19(37-26(21)22)16-32-25(34)8-2-17-1-7-24(29)31-14-17/h1-8,14-15,19H,9-13,16H2,(H2,29,31)(H,32,34)
• InChIKey: RGBHJEBOSMDJPG-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
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 3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[5-(morpholine-4-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[5-(morpholine-4-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123650886) is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[5-(morpholine-4-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[5-(morpholine-4-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCC2Cc3c(-c4ccc(C(=O)N5CCOCC5)cn4)ccc(Cl)c3O2)cn1.

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

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

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

3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[5-(morpholine-4-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 519.99 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[5-(morpholine-4-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123650886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).