N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide

C11H14ClN5O3 — CID 171883245

IUPACN-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C11H14ClN5O3/c1-5(18)13-3-2-6(19)9(20)8-7-10(12)14-4-15-11(7)17-16-8/h4,6,9,19-20H,2-3H2,1H3,(H,13,18)(H,14,15,16,17)
InChIKeyGXUOXBMZJXKVEU-UHFFFAOYSA-N
MW299.72 g/mol
LogP-0.07
Rot. Bonds5

About N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide

N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171883245) has the molecular formula C11H14ClN5O3 and a molecular weight of 299.72 g/mol. Its IUPAC name is N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide
PubChem CID171883245
Molecular FormulaC11H14ClN5O3
Molecular Weight299.72 g/mol
Exact Mass299.08
IUPAC NameN-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C11H14ClN5O3/c1-5(18)13-3-2-6(19)9(20)8-7-10(12)14-4-15-11(7)17-16-8/h4,6,9,19-20H,2-3H2,1H3,(H,13,18)(H,14,15,16,17)
InChIKeyGXUOXBMZJXKVEU-UHFFFAOYSA-N
XLogP-0.07
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide (CID 171883245) is N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1[nH]nc2ncnc(Cl)c12.
What is the InChIKey of N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is GXUOXBMZJXKVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O3/c1-5(18)13-3-2-6(19)9(20)8-7-10(12)14-4-15-11(7)17-16-8/h4,6,9,19-20H,2-3H2,1H3,(H,13,18)(H,14,15,16,17).
What are the key properties of N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide?
N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 299.72 g/mol, XLogP of -0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171883245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).