4-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxybenzamide

C26H25N9O4 — CID 164617152

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

4-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxybenzamide (PubChem CID 164617152) has the molecular formula C26H25N9O4 and a molecular weight of 527.55 g/mol. Its IUPAC name is 4-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxybenzamide
• PubChem CID: 164617152
• Molecular Formula: C26H25N9O4
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.20
• IUPAC Name: 4-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxybenzamide
• SMILES: Nc1nc2cc(-c3nn(CC4CCN(C(=O)c5ccc(C(=O)NO)cc5)CC4)c4ncnc(N)c34)ccc2o1
• InChI: InChI=1S/C26H25N9O4/c27-22-20-21(17-5-6-19-18(11-17)31-26(28)39-19)32-35(23(20)30-13-29-22)12-14-7-9-34(10-8-14)25(37)16-3-1-15(2-4-16)24(36)33-38/h1-6,11,13-14,38H,7-10,12H2,(H2,28,31)(H,33,36)(H2,27,29,30)
• InChIKey: FEHMSOXLBSZWRN-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 191.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	2.47
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 4-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxybenzamide?

The IUPAC name of 4-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxybenzamide (CID 164617152) is 4-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxybenzamide.

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

The canonical SMILES for 4-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxybenzamide is Nc1nc2cc(-c3nn(CC4CCN(C(=O)c5ccc(C(=O)NO)cc5)CC4)c4ncnc(N)c34)ccc2o1.

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

The InChIKey is FEHMSOXLBSZWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O4/c27-22-20-21(17-5-6-19-18(11-17)31-26(28)39-19)32-35(23(20)30-13-29-22)12-14-7-9-34(10-8-14)25(37)16-3-1-15(2-4-16)24(36)33-38/h1-6,11,13-14,38H,7-10,12H2,(H2,28,31)(H,33,36)(H2,27,29,30).

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

4-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxybenzamide has a molecular weight of 527.55 g/mol, XLogP of 2.47, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxybenzamide is sourced from PubChem (CID 164617152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).