2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one

C26H17F3N6O2 — CID 67617376

About 2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one

2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one (PubChem CID 67617376) has the molecular formula C26H17F3N6O2 and a molecular weight of 502.46 g/mol. Its IUPAC name is 2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one.

Molecular Properties

• Compound Name: 2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one
• PubChem CID: 67617376
• Molecular Formula: C26H17F3N6O2
• Molecular Weight: 502.46 g/mol
• Exact Mass: 502.14
• IUPAC Name: 2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one
• SMILES: CN1C(=O)CC2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccnc(F)c2)nc1F
• InChI: InChI=1S/C26H17F3N6O2/c1-35-21(36)12-26(34-25(35)30)16-9-13(15-3-2-7-32-23(15)28)4-5-19(16)37-22-17(26)11-18(33-24(22)29)14-6-8-31-20(27)10-14/h2-11H,12H2,1H3,(H2,30,34)
• InChIKey: OOXSJDJYRJXFDJ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 106.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.46
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one?

The IUPAC name of 2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one (CID 67617376) is 2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one.

What is the SMILES notation for 2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one?

The canonical SMILES for 2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one is CN1C(=O)CC2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccnc(F)c2)nc1F.

What is the InChIKey of 2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one?

The InChIKey is OOXSJDJYRJXFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N6O2/c1-35-21(36)12-26(34-25(35)30)16-9-13(15-3-2-7-32-23(15)28)4-5-19(16)37-22-17(26)11-18(33-24(22)29)14-6-8-31-20(27)10-14/h2-11H,12H2,1H3,(H2,30,34).

What are the key properties of 2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one?

2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one has a molecular weight of 502.46 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one is sourced from PubChem (CID 67617376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).