5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid

C22H20F3N11O3 — CID 135372960

About 5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid

5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 135372960) has the molecular formula C22H20F3N11O3 and a molecular weight of 543.47 g/mol. Its IUPAC name is 5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 135372960
• Molecular Formula: C22H20F3N11O3
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.17
• IUPAC Name: 5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Nc1nc2cc(-c3nn(-c4cc(N5CCNCC5)ncn4)c4ncnc(N)c34)ccc2o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H19N11O.C2HF3O2/c21-18-16-17(11-1-2-13-12(7-11)28-20(22)32-13)29-31(19(16)27-10-26-18)15-8-14(24-9-25-15)30-5-3-23-4-6-30;3-2(4,5)1(6)7/h1-2,7-10,23H,3-6H2,(H2,22,28)(H2,21,26,27);(H,6,7)
• InChIKey: KMKGAYUUWYUQDN-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 200.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (CID 135372960) is 5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is Nc1nc2cc(-c3nn(-c4cc(N5CCNCC5)ncn4)c4ncnc(N)c34)ccc2o1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is KMKGAYUUWYUQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N11O.C2HF3O2/c21-18-16-17(11-1-2-13-12(7-11)28-20(22)32-13)29-31(19(16)27-10-26-18)15-8-14(24-9-25-15)30-5-3-23-4-6-30;3-2(4,5)1(6)7/h1-2,7-10,23H,3-6H2,(H2,22,28)(H2,21,26,27);(H,6,7).

What are the key properties of 5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 543.47 g/mol, XLogP of 1.62, 3 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135372960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).