5-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxythiophene-2-carboxamide

C18H14N8O3S — CID 164628730

About 5-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxythiophene-2-carboxamide

5-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxythiophene-2-carboxamide (PubChem CID 164628730) has the molecular formula C18H14N8O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is 5-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxythiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxythiophene-2-carboxamide
• PubChem CID: 164628730
• Molecular Formula: C18H14N8O3S
• Molecular Weight: 422.43 g/mol
• Exact Mass: 422.09
• IUPAC Name: 5-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxythiophene-2-carboxamide
• SMILES: Nc1nc2cc(-c3nn(Cc4ccc(C(=O)NO)s4)c4ncnc(N)c34)ccc2o1
• InChI: InChI=1S/C18H14N8O3S/c19-15-13-14(8-1-3-11-10(5-8)23-18(20)29-11)24-26(16(13)22-7-21-15)6-9-2-4-12(30-9)17(27)25-28/h1-5,7,28H,6H2,(H2,20,23)(H,25,27)(H2,19,21,22)
• InChIKey: RJVQHAQNRWHJSX-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 171.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.43
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxythiophene-2-carboxamide (CID 164628730) is 5-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxythiophene-2-carboxamide.

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

The canonical SMILES for 5-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxythiophene-2-carboxamide is Nc1nc2cc(-c3nn(Cc4ccc(C(=O)NO)s4)c4ncnc(N)c34)ccc2o1.

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

The InChIKey is RJVQHAQNRWHJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O3S/c19-15-13-14(8-1-3-11-10(5-8)23-18(20)29-11)24-26(16(13)22-7-21-15)6-9-2-4-12(30-9)17(27)25-28/h1-5,7,28H,6H2,(H2,20,23)(H,25,27)(H2,19,21,22).

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

5-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxythiophene-2-carboxamide has a molecular weight of 422.43 g/mol, XLogP of 2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxythiophene-2-carboxamide is sourced from PubChem (CID 164628730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).