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

C19H15N9O3 — CID 164610756

IUPAC6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxypyridine-3-carboxamide
SMILESNc1nc2cc(-c3nn(Cc4ccc(C(=O)NO)cn4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C19H15N9O3/c20-16-14-15(9-2-4-13-12(5-9)25-19(21)31-13)26-28(17(14)24-8-23-16)7-11-3-1-10(6-22-11)18(29)27-30/h1-6,8,30H,7H2,(H2,21,25)(H,27,29)(H2,20,23,24)
InChIKeyJXRUDAFXVLCYTG-UHFFFAOYSA-N
MW417.39 g/mol
LogP1.36
Rot. Bonds4

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

6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxypyridine-3-carboxamide (PubChem CID 164610756) has the molecular formula C19H15N9O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxypyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxypyridine-3-carboxamide
PubChem CID164610756
Molecular FormulaC19H15N9O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxypyridine-3-carboxamide
SMILESNc1nc2cc(-c3nn(Cc4ccc(C(=O)NO)cn4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C19H15N9O3/c20-16-14-15(9-2-4-13-12(5-9)25-19(21)31-13)26-28(17(14)24-8-23-16)7-11-3-1-10(6-22-11)18(29)27-30/h1-6,8,30H,7H2,(H2,21,25)(H,27,29)(H2,20,23,24)
InChIKeyJXRUDAFXVLCYTG-UHFFFAOYSA-N
XLogP1.36
TPSA183.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxypyridine-3-carboxamide?
The IUPAC name of 6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxypyridine-3-carboxamide (CID 164610756) is 6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxypyridine-3-carboxamide.
What is the SMILES notation for 6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxypyridine-3-carboxamide?
The canonical SMILES for 6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxypyridine-3-carboxamide is Nc1nc2cc(-c3nn(Cc4ccc(C(=O)NO)cn4)c4ncnc(N)c34)ccc2o1.
What is the InChIKey of 6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxypyridine-3-carboxamide?
The InChIKey is JXRUDAFXVLCYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N9O3/c20-16-14-15(9-2-4-13-12(5-9)25-19(21)31-13)26-28(17(14)24-8-23-16)7-11-3-1-10(6-22-11)18(29)27-30/h1-6,8,30H,7H2,(H2,21,25)(H,27,29)(H2,20,23,24).
What are the key properties of 6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxypyridine-3-carboxamide?
6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxypyridine-3-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxypyridine-3-carboxamide is sourced from PubChem (CID 164610756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).