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

C24H20N8O3S — CID 118519786

About 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118519786) has the molecular formula C24H20N8O3S and a molecular weight of 500.54 g/mol. Its IUPAC name is 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 118519786
• Molecular Formula: C24H20N8O3S
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.14
• IUPAC Name: 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(-c5cccs5)ccc4o3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C24H20N8O3S/c1-2-18(33)31-8-7-14(11-31)32-22-19(21(25)26-12-27-22)20(30-32)23(34)29-24-28-15-10-13(5-6-16(15)35-24)17-4-3-9-36-17/h2-6,9-10,12,14H,1,7-8,11H2,(H2,25,26,27)(H,28,29,34)/t14-/m1/s1
• InChIKey: NMNXKWKEUXECEB-CQSZACIVSA-N
• XLogP: 3.49
• TPSA: 145.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	3.49
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-enoylpyrrolidin-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-enoylpyrrolidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118519786) is 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-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-enoylpyrrolidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(-c5cccs5)ccc4o3)c3c(N)ncnc32)C1.

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

The InChIKey is NMNXKWKEUXECEB-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20N8O3S/c1-2-18(33)31-8-7-14(11-31)32-22-19(21(25)26-12-27-22)20(30-32)23(34)29-24-28-15-10-13(5-6-16(15)35-24)17-4-3-9-36-17/h2-6,9-10,12,14H,1,7-8,11H2,(H2,25,26,27)(H,28,29,34)/t14-/m1/s1.

What are the key properties of 4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-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-enoylpyrrolidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 3.49, 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-enoylpyrrolidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118519786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).