(2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol

C20H19F3N8O2 — CID 137223687

About (2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol

(2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol (PubChem CID 137223687) has the molecular formula C20H19F3N8O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is (2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol.

Molecular Properties

• Compound Name: (2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol
• PubChem CID: 137223687
• Molecular Formula: C20H19F3N8O2
• Molecular Weight: 460.42 g/mol
• Exact Mass: 460.16
• IUPAC Name: (2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol
• SMILES: C[C@@H](NC(O)c1ncnc2c1CN(C)N2)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1
• InChI: InChI=1S/C20H19F3N8O2/c1-9(26-19(32)16-11-7-31(2)29-17(11)25-8-24-16)15-6-14(30-33-15)18-27-12-4-3-10(20(21,22)23)5-13(12)28-18/h3-6,8-9,19,26,32H,7H2,1-2H3,(H,27,28)(H,24,25,29)/t9-,19?/m1/s1
• InChIKey: SKDOHGVHTWIEJG-HSLMEMBISA-N
• XLogP: 3.14
• TPSA: 128.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.42
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
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 (2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol?

The IUPAC name of (2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol (CID 137223687) is (2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol.

What is the SMILES notation for (2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol?

The canonical SMILES for (2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol is C[C@@H](NC(O)c1ncnc2c1CN(C)N2)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1.

What is the InChIKey of (2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol?

The InChIKey is SKDOHGVHTWIEJG-HSLMEMBISA-N. The full InChI is InChI=1S/C20H19F3N8O2/c1-9(26-19(32)16-11-7-31(2)29-17(11)25-8-24-16)15-6-14(30-33-15)18-27-12-4-3-10(20(21,22)23)5-13(12)28-18/h3-6,8-9,19,26,32H,7H2,1-2H3,(H,27,28)(H,24,25,29)/t9-,19?/m1/s1.

What are the key properties of (2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol?

(2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol has a molecular weight of 460.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol is sourced from PubChem (CID 137223687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).