6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide

C24H29N9O4 — CID 164615453

About 6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide

6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide (PubChem CID 164615453) has the molecular formula C24H29N9O4 and a molecular weight of 507.56 g/mol. Its IUPAC name is 6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide.

Molecular Properties

• Compound Name: 6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide
• PubChem CID: 164615453
• Molecular Formula: C24H29N9O4
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.23
• IUPAC Name: 6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide
• SMILES: Nc1nc2cc(-c3nn(CC4CCN(C(=O)CCCCC(=O)NO)CC4)c4ncnc(N)c34)ccc2o1
• InChI: InChI=1S/C24H29N9O4/c25-22-20-21(15-5-6-17-16(11-15)29-24(26)37-17)30-33(23(20)28-13-27-22)12-14-7-9-32(10-8-14)19(35)4-2-1-3-18(34)31-36/h5-6,11,13-14,36H,1-4,7-10,12H2,(H2,26,29)(H,31,34)(H2,25,27,28)
• InChIKey: OZDCJUMRPCRCIW-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 191.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide?

The IUPAC name of 6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide (CID 164615453) is 6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide.

What is the SMILES notation for 6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide?

The canonical SMILES for 6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide is Nc1nc2cc(-c3nn(CC4CCN(C(=O)CCCCC(=O)NO)CC4)c4ncnc(N)c34)ccc2o1.

What is the InChIKey of 6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide?

The InChIKey is OZDCJUMRPCRCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O4/c25-22-20-21(15-5-6-17-16(11-15)29-24(26)37-17)30-33(23(20)28-13-27-22)12-14-7-9-32(10-8-14)19(35)4-2-1-3-18(34)31-36/h5-6,11,13-14,36H,1-4,7-10,12H2,(H2,26,29)(H,31,34)(H2,25,27,28).

What are the key properties of 6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide?

6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide has a molecular weight of 507.56 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxy-6-oxohexanamide is sourced from PubChem (CID 164615453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).