3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide

C28H29ClN4O4 — CID 123681535

About 3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide (PubChem CID 123681535) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide
• PubChem CID: 123681535
• Molecular Formula: C28H29ClN4O4
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.19
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide
• SMILES: Cc1cc(-c2ccc(OCCNC(=O)C=Cc3ccc(N)nc3)c(Cl)c2)ccc1C(=O)N1CCOCC1
• InChI: InChI=1S/C28H29ClN4O4/c1-19-16-21(4-6-23(19)28(35)33-11-14-36-15-12-33)22-5-7-25(24(29)17-22)37-13-10-31-27(34)9-3-20-2-8-26(30)32-18-20/h2-9,16-18H,10-15H2,1H3,(H2,30,32)(H,31,34)
• InChIKey: CNIUUVNPWUDHCK-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide (CID 123681535) is 3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide.

What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide?

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide is Cc1cc(-c2ccc(OCCNC(=O)C=Cc3ccc(N)nc3)c(Cl)c2)ccc1C(=O)N1CCOCC1.

What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide?

The InChIKey is CNIUUVNPWUDHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-19-16-21(4-6-23(19)28(35)33-11-14-36-15-12-33)22-5-7-25(24(29)17-22)37-13-10-31-27(34)9-3-20-2-8-26(30)32-18-20/h2-9,16-18H,10-15H2,1H3,(H2,30,32)(H,31,34).

What are the key properties of 3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide?

3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide has a molecular weight of 521.02 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[2-[2-chloro-4-[3-methyl-4-(morpholine-4-carbonyl)phenyl]phenoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 123681535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).