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

C23H23N11O3 — CID 163321997

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

2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 163321997) has the molecular formula C23H23N11O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 163321997
• Molecular Formula: C23H23N11O3
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.20
• IUPAC Name: 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
• SMILES: Nc1nc2cc(-c3nn(CC4CCN(c5ncc(C(=O)NO)cn5)CC4)c4ncnc(N)c34)ccc2o1
• InChI: InChI=1S/C23H23N11O3/c24-19-17-18(13-1-2-16-15(7-13)30-22(25)37-16)31-34(20(17)29-11-28-19)10-12-3-5-33(6-4-12)23-26-8-14(9-27-23)21(35)32-36/h1-2,7-9,11-12,36H,3-6,10H2,(H2,25,30)(H,32,35)(H2,24,28,29)
• InChIKey: VPTVCYOEECUFBP-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 200.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 163321997) is 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is Nc1nc2cc(-c3nn(CC4CCN(c5ncc(C(=O)NO)cn5)CC4)c4ncnc(N)c34)ccc2o1.

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

The InChIKey is VPTVCYOEECUFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N11O3/c24-19-17-18(13-1-2-16-15(7-13)30-22(25)37-16)31-34(20(17)29-11-28-19)10-12-3-5-33(6-4-12)23-26-8-14(9-27-23)21(35)32-36/h1-2,7-9,11-12,36H,3-6,10H2,(H2,25,30)(H,32,35)(H2,24,28,29).

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

2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 163321997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).