(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

C27H22N4O3 — CID 53464259

About (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (PubChem CID 53464259) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine.

Molecular Properties

• Compound Name: (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
• PubChem CID: 53464259
• Molecular Formula: C27H22N4O3
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.17
• IUPAC Name: (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
• SMILES: CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C4=CCOCC4)cnc2O3)c1
• InChI: InChI=1S/C27H22N4O3/c1-2-3-17-10-20(14-29-13-17)19-4-5-24-22(11-19)27(16-33-26(28)31-27)23-12-21(15-30-25(23)34-24)18-6-8-32-9-7-18/h4-6,10-15H,7-9,16H2,1H3,(H2,28,31)/t27-/m0/s1
• InChIKey: AERMRQSFKLPQIM-MHZLTWQESA-N
• XLogP: 4.01
• TPSA: 91.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The IUPAC name of (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (CID 53464259) is (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine.

What is the SMILES notation for (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The canonical SMILES for (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C4=CCOCC4)cnc2O3)c1.

What is the InChIKey of (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The InChIKey is AERMRQSFKLPQIM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H22N4O3/c1-2-3-17-10-20(14-29-13-17)19-4-5-24-22(11-19)27(16-33-26(28)31-27)23-12-21(15-30-25(23)34-24)18-6-8-32-9-7-18/h4-6,10-15H,7-9,16H2,1H3,(H2,28,31)/t27-/m0/s1.

What are the key properties of (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?

(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine has a molecular weight of 450.50 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is sourced from PubChem (CID 53464259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).