N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide

C20H17ClN6O — CID 91800722

IUPACN-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide
SMILESCn1nc(-c2ccc(NC(=O)Cc3ccccc3Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C20H17ClN6O/c1-27-20-17(19(22)23-11-24-20)18(26-27)12-6-8-14(9-7-12)25-16(28)10-13-4-2-3-5-15(13)21/h2-9,11H,10H2,1H3,(H,25,28)(H2,22,23,24)
InChIKeyUTBASKFWISCGRG-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.45
Rot. Bonds4

About N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide

N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide (PubChem CID 91800722) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide
PubChem CID91800722
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC NameN-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide
SMILESCn1nc(-c2ccc(NC(=O)Cc3ccccc3Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C20H17ClN6O/c1-27-20-17(19(22)23-11-24-20)18(26-27)12-6-8-14(9-7-12)25-16(28)10-13-4-2-3-5-15(13)21/h2-9,11H,10H2,1H3,(H,25,28)(H2,22,23,24)
InChIKeyUTBASKFWISCGRG-UHFFFAOYSA-N
XLogP3.45
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)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-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide (CID 91800722) is N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide is Cn1nc(-c2ccc(NC(=O)Cc3ccccc3Cl)cc2)c2c(N)ncnc21.
What is the InChIKey of N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide?
The InChIKey is UTBASKFWISCGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O/c1-27-20-17(19(22)23-11-24-20)18(26-27)12-6-8-14(9-7-12)25-16(28)10-13-4-2-3-5-15(13)21/h2-9,11H,10H2,1H3,(H,25,28)(H2,22,23,24).
What are the key properties of N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide?
N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide has a molecular weight of 392.85 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 91800722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).