3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol

C42H35F8N15O4 — CID 158957742

About 3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol

3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol (PubChem CID 158957742) has the molecular formula C42H35F8N15O4 and a molecular weight of 965.83 g/mol. Its IUPAC name is 3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol
• PubChem CID: 158957742
• Molecular Formula: C42H35F8N15O4
• Molecular Weight: 965.83 g/mol
• Exact Mass: 965.29
• IUPAC Name: 3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol
• SMILES: CC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1N)C(F)(F)F.CC(O)(Cn1nnc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc21)C(F)(F)F
• InChI: InChI=1S/C21H16F4N8O2.C21H19F4N7O2/c1-20(34,21(23,24)25)11-33-19-16(28-31-33)9-26-18(27-19)15-8-17(14-6-7-35-30-14)32(29-15)10-12-4-2-3-5-13(12)22;1-20(33,21(23,24)25)11-28-18-14(26)9-27-19(29-18)16-8-17(15-6-7-34-31-15)32(30-16)10-12-4-2-3-5-13(12)22/h2-9,34H,10-11H2,1H3;2-9,33H,10-11,26H2,1H3,(H,27,28,29)
• InChIKey: JMFLNDOEONWLGP-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 248.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.83
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol?

The IUPAC name of 3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol (CID 158957742) is 3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol?

The canonical SMILES for 3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol is CC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1N)C(F)(F)F.CC(O)(Cn1nnc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc21)C(F)(F)F.

What is the InChIKey of 3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol?

The InChIKey is JMFLNDOEONWLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N8O2.C21H19F4N7O2/c1-20(34,21(23,24)25)11-33-19-16(28-31-33)9-26-18(27-19)15-8-17(14-6-7-35-30-14)32(29-15)10-12-4-2-3-5-13(12)22;1-20(33,21(23,24)25)11-28-18-14(26)9-27-19(29-18)16-8-17(15-6-7-34-31-15)32(30-16)10-12-4-2-3-5-13(12)22/h2-9,34H,10-11H2,1H3;2-9,33H,10-11,26H2,1H3,(H,27,28,29).

What are the key properties of 3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol?

3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol has a molecular weight of 965.83 g/mol, XLogP of 6.73, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol;1,1,1-trifluoro-3-[5-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-3-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 158957742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).