6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide

C28H31N5O4 — CID 58450488

About 6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide

6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide (PubChem CID 58450488) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide
• PubChem CID: 58450488
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: 6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide
• SMILES: CC(=O)Cc1cccc(CNc2cc(N(C(C)=O)c3ccc(N4CCOCC4)cc3)ncc2C(N)=O)c1
• InChI: InChI=1S/C28H31N5O4/c1-19(34)14-21-4-3-5-22(15-21)17-30-26-16-27(31-18-25(26)28(29)36)33(20(2)35)24-8-6-23(7-9-24)32-10-12-37-13-11-32/h3-9,15-16,18H,10-14,17H2,1-2H3,(H2,29,36)(H,30,31)
• InChIKey: PCJXPHFRWRFMIK-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide?

The IUPAC name of 6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide (CID 58450488) is 6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide.

What is the SMILES notation for 6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide?

The canonical SMILES for 6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide is CC(=O)Cc1cccc(CNc2cc(N(C(C)=O)c3ccc(N4CCOCC4)cc3)ncc2C(N)=O)c1.

What is the InChIKey of 6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide?

The InChIKey is PCJXPHFRWRFMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-19(34)14-21-4-3-5-22(15-21)17-30-26-16-27(31-18-25(26)28(29)36)33(20(2)35)24-8-6-23(7-9-24)32-10-12-37-13-11-32/h3-9,15-16,18H,10-14,17H2,1-2H3,(H2,29,36)(H,30,31).

What are the key properties of 6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide?

6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(N-acetyl-4-morpholin-4-ylanilino)-4-[[3-(2-oxopropyl)phenyl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 58450488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).