1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C22H23F2N7O2 — CID 123742278

About 1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 123742278) has the molecular formula C22H23F2N7O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: 1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
• PubChem CID: 123742278
• Molecular Formula: C22H23F2N7O2
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.19
• IUPAC Name: 1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
• SMILES: CC(C)C(Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(N)O
• InChI: InChI=1S/C22H23F2N7O2/c1-12(2)19(20(25)32)27-21-15(24)10-26-22(28-21)17-9-18(16-7-8-33-30-16)31(29-17)11-13-5-3-4-6-14(13)23/h3-10,12,19-20,32H,11,25H2,1-2H3,(H,26,27,28)
• InChIKey: JTYDDMHKQCCVSA-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 127.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

The IUPAC name of 1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 123742278) is 1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

What is the SMILES notation for 1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

The canonical SMILES for 1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CC(C)C(Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(N)O.

What is the InChIKey of 1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

The InChIKey is JTYDDMHKQCCVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2/c1-12(2)19(20(25)32)27-21-15(24)10-26-22(28-21)17-9-18(16-7-8-33-30-16)31(29-17)11-13-5-3-4-6-14(13)23/h3-10,12,19-20,32H,11,25H2,1-2H3,(H,26,27,28).

What are the key properties of 1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?

1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 455.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 123742278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).