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

C17H18N8O3 — CID 164623669

IUPAC5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide
SMILESNc1nc2cc(-c3nn(CCCCC(=O)NO)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C17H18N8O3/c18-15-13-14(9-4-5-11-10(7-9)22-17(19)28-11)23-25(16(13)21-8-20-15)6-2-1-3-12(26)24-27/h4-5,7-8,27H,1-3,6H2,(H2,19,22)(H,24,26)(H2,18,20,21)
InChIKeyQAJDWPQGDOKRRH-UHFFFAOYSA-N
MW382.38 g/mol
LogP1.47
Rot. Bonds6

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

5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide (PubChem CID 164623669) has the molecular formula C17H18N8O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide.

Molecular Properties

Compound Name5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide
PubChem CID164623669
Molecular FormulaC17H18N8O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Name5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide
SMILESNc1nc2cc(-c3nn(CCCCC(=O)NO)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C17H18N8O3/c18-15-13-14(9-4-5-11-10(7-9)22-17(19)28-11)23-25(16(13)21-8-20-15)6-2-1-3-12(26)24-27/h4-5,7-8,27H,1-3,6H2,(H2,19,22)(H,24,26)(H2,18,20,21)
InChIKeyQAJDWPQGDOKRRH-UHFFFAOYSA-N
XLogP1.47
TPSA171.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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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]-N-hydroxypentanamide?
The IUPAC name of 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide (CID 164623669) is 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide.
What is the SMILES notation for 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide?
The canonical SMILES for 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide is Nc1nc2cc(-c3nn(CCCCC(=O)NO)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]-N-hydroxypentanamide?
The InChIKey is QAJDWPQGDOKRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O3/c18-15-13-14(9-4-5-11-10(7-9)22-17(19)28-11)23-25(16(13)21-8-20-15)6-2-1-3-12(26)24-27/h4-5,7-8,27H,1-3,6H2,(H2,19,22)(H,24,26)(H2,18,20,21).
What are the key properties of 5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide?
5-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide has a molecular weight of 382.38 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 10 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]-N-hydroxypentanamide is sourced from PubChem (CID 164623669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).