N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide

C17H17N7O2 — CID 46195102

IUPACN-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C17H17N7O2/c1-8(2)24-16-13(15(18)19-7-20-16)14(23-24)10-4-5-12-11(6-10)22-17(26-12)21-9(3)25/h4-8H,1-3H3,(H2,18,19,20)(H,21,22,25)
InChIKeyZZRAXLZGRQLFFU-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.76
Rot. Bonds3

About N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide

N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide (PubChem CID 46195102) has the molecular formula C17H17N7O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide
PubChem CID46195102
Molecular FormulaC17H17N7O2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC NameN-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C17H17N7O2/c1-8(2)24-16-13(15(18)19-7-20-16)14(23-24)10-4-5-12-11(6-10)22-17(26-12)21-9(3)25/h4-8H,1-3H3,(H2,18,19,20)(H,21,22,25)
InChIKeyZZRAXLZGRQLFFU-UHFFFAOYSA-N
XLogP2.76
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide?
The IUPAC name of N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide (CID 46195102) is N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide.
What is the SMILES notation for N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide?
The canonical SMILES for N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide is CC(=O)Nc1nc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2o1.
What is the InChIKey of N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide?
The InChIKey is ZZRAXLZGRQLFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2/c1-8(2)24-16-13(15(18)19-7-20-16)14(23-24)10-4-5-12-11(6-10)22-17(26-12)21-9(3)25/h4-8H,1-3H3,(H2,18,19,20)(H,21,22,25).
What are the key properties of N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide?
N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide has a molecular weight of 351.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-yl]acetamide is sourced from PubChem (CID 46195102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).