N-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide

C20H18N6O — CID 661048

IUPACN-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1
InChIInChI=1S/C20H18N6O/c1-13-4-3-5-17(10-13)26-20-18(11-23-26)19(21-12-22-20)25-16-8-6-15(7-9-16)24-14(2)27/h3-12H,1-2H3,(H,24,27)(H,21,22,25)
InChIKeyPTFXYYBUVZMTRO-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.83
Rot. Bonds4

About N-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 661048) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is N-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID661048
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC NameN-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1
InChIInChI=1S/C20H18N6O/c1-13-4-3-5-17(10-13)26-20-18(11-23-26)19(21-12-22-20)25-16-8-6-15(7-9-16)24-14(2)27/h3-12H,1-2H3,(H,24,27)(H,21,22,25)
InChIKeyPTFXYYBUVZMTRO-UHFFFAOYSA-N
XLogP3.83
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]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-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 661048) is N-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1.
What is the InChIKey of N-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is PTFXYYBUVZMTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c1-13-4-3-5-17(10-13)26-20-18(11-23-26)19(21-12-22-20)25-16-8-6-15(7-9-16)24-14(2)27/h3-12H,1-2H3,(H,24,27)(H,21,22,25).
What are the key properties of N-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 358.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 661048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).