3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one

C28H24F4N6O3 — CID 126544692

About 3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one

3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one (PubChem CID 126544692) has the molecular formula C28H24F4N6O3 and a molecular weight of 568.53 g/mol. Its IUPAC name is 3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one.

Molecular Properties

• Compound Name: 3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one
• PubChem CID: 126544692
• Molecular Formula: C28H24F4N6O3
• Molecular Weight: 568.53 g/mol
• Exact Mass: 568.18
• IUPAC Name: 3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one
• SMILES: [H]/N=C(/C(=O)Cc1ccc(-c2cnc(Nc3cnn4c3OCC4)nc2)cc1F)C1=CC(=C)OC(C(C)(C)C(F)(F)F)=C1
• InChI: InChI=1S/C28H24F4N6O3/c1-15-8-18(11-23(41-15)27(2,3)28(30,31)32)24(33)22(39)10-17-5-4-16(9-20(17)29)19-12-34-26(35-13-19)37-21-14-36-38-6-7-40-25(21)38/h4-5,8-9,11-14,33H,1,6-7,10H2,2-3H3,(H,34,35,37)/b33-24+
• InChIKey: XOXIUPJRCKBVBB-IWBSIUBASA-N
• XLogP: 5.69
• TPSA: 115.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one?

The IUPAC name of 3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one (CID 126544692) is 3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one.

What is the SMILES notation for 3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one?

The canonical SMILES for 3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one is [H]/N=C(/C(=O)Cc1ccc(-c2cnc(Nc3cnn4c3OCC4)nc2)cc1F)C1=CC(=C)OC(C(C)(C)C(F)(F)F)=C1.

What is the InChIKey of 3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one?

The InChIKey is XOXIUPJRCKBVBB-IWBSIUBASA-N. The full InChI is InChI=1S/C28H24F4N6O3/c1-15-8-18(11-23(41-15)27(2,3)28(30,31)32)24(33)22(39)10-17-5-4-16(9-20(17)29)19-12-34-26(35-13-19)37-21-14-36-38-6-7-40-25(21)38/h4-5,8-9,11-14,33H,1,6-7,10H2,2-3H3,(H,34,35,37)/b33-24+.

What are the key properties of 3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one?

3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one has a molecular weight of 568.53 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one is sourced from PubChem (CID 126544692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).