7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide

C19H22N8O3 — CID 164609507

IUPAC7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide
SMILESNc1nc2cc(-c3nn(CCCCCCC(=O)NO)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C19H22N8O3/c20-17-15-16(11-6-7-13-12(9-11)24-19(21)30-13)25-27(18(15)23-10-22-17)8-4-2-1-3-5-14(28)26-29/h6-7,9-10,29H,1-5,8H2,(H2,21,24)(H,26,28)(H2,20,22,23)
InChIKeyFKVKATMLAUBQFC-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.25
Rot. Bonds8

About 7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide

7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide (PubChem CID 164609507) has the molecular formula C19H22N8O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide
PubChem CID164609507
Molecular FormulaC19H22N8O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide
SMILESNc1nc2cc(-c3nn(CCCCCCC(=O)NO)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C19H22N8O3/c20-17-15-16(11-6-7-13-12(9-11)24-19(21)30-13)25-27(18(15)23-10-22-17)8-4-2-1-3-5-14(28)26-29/h6-7,9-10,29H,1-5,8H2,(H2,21,24)(H,26,28)(H2,20,22,23)
InChIKeyFKVKATMLAUBQFC-UHFFFAOYSA-N
XLogP2.25
TPSA171.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.25
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 7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide (CID 164609507) is 7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide is Nc1nc2cc(-c3nn(CCCCCCC(=O)NO)c4ncnc(N)c34)ccc2o1.
What is the InChIKey of 7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide?
The InChIKey is FKVKATMLAUBQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O3/c20-17-15-16(11-6-7-13-12(9-11)24-19(21)30-13)25-27(18(15)23-10-22-17)8-4-2-1-3-5-14(28)26-29/h6-7,9-10,29H,1-5,8H2,(H2,21,24)(H,26,28)(H2,20,22,23).
What are the key properties of 7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide?
7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide has a molecular weight of 410.44 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 164609507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).