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

C24H23N9O4S — CID 164627138

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

5-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxythiophene-2-carboxamide (PubChem CID 164627138) has the molecular formula C24H23N9O4S and a molecular weight of 533.57 g/mol. Its IUPAC name is 5-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxythiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxythiophene-2-carboxamide
• PubChem CID: 164627138
• Molecular Formula: C24H23N9O4S
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.16
• IUPAC Name: 5-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxythiophene-2-carboxamide
• SMILES: Nc1nc2cc(-c3nn(CC4CCN(C(=O)c5ccc(C(=O)NO)s5)CC4)c4ncnc(N)c34)ccc2o1
• InChI: InChI=1S/C24H23N9O4S/c25-20-18-19(13-1-2-15-14(9-13)29-24(26)37-15)30-33(21(18)28-11-27-20)10-12-5-7-32(8-6-12)23(35)17-4-3-16(38-17)22(34)31-36/h1-4,9,11-12,36H,5-8,10H2,(H2,26,29)(H,31,34)(H2,25,27,28)
• InChIKey: XKQWUBPQPZBRPQ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 191.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 5-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxythiophene-2-carboxamide (CID 164627138) is 5-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxythiophene-2-carboxamide.

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

The canonical SMILES for 5-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxythiophene-2-carboxamide is Nc1nc2cc(-c3nn(CC4CCN(C(=O)c5ccc(C(=O)NO)s5)CC4)c4ncnc(N)c34)ccc2o1.

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

The InChIKey is XKQWUBPQPZBRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O4S/c25-20-18-19(13-1-2-15-14(9-13)29-24(26)37-15)30-33(21(18)28-11-27-20)10-12-5-7-32(8-6-12)23(35)17-4-3-16(38-17)22(34)31-36/h1-4,9,11-12,36H,5-8,10H2,(H2,26,29)(H,31,34)(H2,25,27,28).

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

5-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxythiophene-2-carboxamide has a molecular weight of 533.57 g/mol, XLogP of 2.53, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-N-hydroxythiophene-2-carboxamide is sourced from PubChem (CID 164627138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).