4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide

C15H15ClN6O — CID 52942235

IUPAC4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide
SMILESCC(C)n1nc(-c2ccc(C(N)=O)c(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C15H15ClN6O/c1-7(2)22-15-11(13(17)19-6-20-15)12(21-22)8-3-4-9(14(18)23)10(16)5-8/h3-7H,1-2H3,(H2,18,23)(H2,17,19,20)
InChIKeyNZELPIPZPVLYLT-UHFFFAOYSA-N
MW330.78 g/mol
LogP2.41
Rot. Bonds3

About 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide

4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide (PubChem CID 52942235) has the molecular formula C15H15ClN6O and a molecular weight of 330.78 g/mol. Its IUPAC name is 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide.

Molecular Properties

Compound Name4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide
PubChem CID52942235
Molecular FormulaC15H15ClN6O
Molecular Weight330.78 g/mol
Exact Mass330.10
IUPAC Name4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide
SMILESCC(C)n1nc(-c2ccc(C(N)=O)c(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C15H15ClN6O/c1-7(2)22-15-11(13(17)19-6-20-15)12(21-22)8-3-4-9(14(18)23)10(16)5-8/h3-7H,1-2H3,(H2,18,23)(H2,17,19,20)
InChIKeyNZELPIPZPVLYLT-UHFFFAOYSA-N
XLogP2.41
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide?
The IUPAC name of 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide (CID 52942235) is 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide.
What is the SMILES notation for 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide?
The canonical SMILES for 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide is CC(C)n1nc(-c2ccc(C(N)=O)c(Cl)c2)c2c(N)ncnc21.
What is the InChIKey of 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide?
The InChIKey is NZELPIPZPVLYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O/c1-7(2)22-15-11(13(17)19-6-20-15)12(21-22)8-3-4-9(14(18)23)10(16)5-8/h3-7H,1-2H3,(H2,18,23)(H2,17,19,20).
What are the key properties of 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide?
4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide has a molecular weight of 330.78 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzamide is sourced from PubChem (CID 52942235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).