4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C22H21FN8O3 — CID 118519768

About 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118519768) has the molecular formula C22H21FN8O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 118519768
• Molecular Formula: C22H21FN8O3
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.17
• IUPAC Name: 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CCC(Cn2nc(C(=O)Nc3nc4cc(F)ccc4o3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C22H21FN8O3/c1-2-16(32)30-7-5-12(6-8-30)10-31-20-17(19(24)25-11-26-20)18(29-31)21(33)28-22-27-14-9-13(23)3-4-15(14)34-22/h2-4,9,11-12H,1,5-8,10H2,(H2,24,25,26)(H,27,28,33)
• InChIKey: GWSCKTFTVOIUTB-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 145.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118519768) is 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CCC(Cn2nc(C(=O)Nc3nc4cc(F)ccc4o3)c3c(N)ncnc32)CC1.

What is the InChIKey of 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is GWSCKTFTVOIUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O3/c1-2-16(32)30-7-5-12(6-8-30)10-31-20-17(19(24)25-11-26-20)18(29-31)21(33)28-22-27-14-9-13(23)3-4-15(14)34-22/h2-4,9,11-12H,1,5-8,10H2,(H2,24,25,26)(H,27,28,33).

What are the key properties of 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 464.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118519768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).