2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid

C26H24F3N9O3 — CID 70692222

About 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid

2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 70692222) has the molecular formula C26H24F3N9O3 and a molecular weight of 567.53 g/mol. Its IUPAC name is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 70692222
• Molecular Formula: C26H24F3N9O3
• Molecular Weight: 567.53 g/mol
• Exact Mass: 567.20
• IUPAC Name: 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid
• SMILES: Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3ncccn3)cc2o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H23N9O.C2HF3O2/c25-22-19(10-15(12-29-22)16-13-30-33(14-16)18-4-8-26-9-5-18)23-32-20-3-2-17(11-21(20)34-23)31-24-27-6-1-7-28-24;3-2(4,5)1(6)7/h1-3,6-7,10-14,18,26H,4-5,8-9H2,(H2,25,29)(H,27,28,31);(H,6,7)
• InChIKey: VZGYWRIRTJVEMC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 169.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.53
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid (CID 70692222) is 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3ncccn3)cc2o1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid?

The InChIKey is VZGYWRIRTJVEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O.C2HF3O2/c25-22-19(10-15(12-29-22)16-13-30-33(14-16)18-4-8-26-9-5-18)23-32-20-3-2-17(11-21(20)34-23)31-24-27-6-1-7-28-24;3-2(4,5)1(6)7/h1-3,6-7,10-14,18,26H,4-5,8-9H2,(H2,25,29)(H,27,28,31);(H,6,7).

What are the key properties of 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid?

2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 567.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-pyrimidin-2-yl-1,3-benzoxazol-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70692222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).