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

C25H22N8O3S — CID 118519806

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

4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118519806) has the molecular formula C25H22N8O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is 4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 118519806
• Molecular Formula: C25H22N8O3S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.15
• IUPAC Name: 4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3nc4cc(-c5cccs5)ccc4o3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H22N8O3S/c1-2-19(34)32-9-3-5-15(12-32)33-23-20(22(26)27-13-28-23)21(31-33)24(35)30-25-29-16-11-14(7-8-17(16)36-25)18-6-4-10-37-18/h2,4,6-8,10-11,13,15H,1,3,5,9,12H2,(H2,26,27,28)(H,29,30,35)/t15-/m1/s1
• InChIKey: WHIIKUILMHWFPN-OAHLLOKOSA-N
• XLogP: 3.88
• TPSA: 145.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118519806) is 4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

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

The canonical SMILES for 4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3nc4cc(-c5cccs5)ccc4o3)c3c(N)ncnc32)C1.

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

The InChIKey is WHIIKUILMHWFPN-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22N8O3S/c1-2-19(34)32-9-3-5-15(12-32)33-23-20(22(26)27-13-28-23)21(31-33)24(35)30-25-29-16-11-14(7-8-17(16)36-25)18-6-4-10-37-18/h2,4,6-8,10-11,13,15H,1,3,5,9,12H2,(H2,26,27,28)(H,29,30,35)/t15-/m1/s1.

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

4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118519806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).