N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C20H18ClN5 — CID 17017563

IUPACN-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCc4ccccc4Cl)ncnc32)cc1C
InChIInChI=1S/C20H18ClN5/c1-13-7-8-16(9-14(13)2)26-20-17(11-25-26)19(23-12-24-20)22-10-15-5-3-4-6-18(15)21/h3-9,11-12H,10H2,1-2H3,(H,22,23,24)
InChIKeyKHFPJVFXYAKGTE-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.70
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 17017563) has the molecular formula C20H18ClN5 and a molecular weight of 363.85 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID17017563
Molecular FormulaC20H18ClN5
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC NameN-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCc4ccccc4Cl)ncnc32)cc1C
InChIInChI=1S/C20H18ClN5/c1-13-7-8-16(9-14(13)2)26-20-17(11-25-26)19(23-12-24-20)22-10-15-5-3-4-6-18(15)21/h3-9,11-12H,10H2,1-2H3,(H,22,23,24)
InChIKeyKHFPJVFXYAKGTE-UHFFFAOYSA-N
XLogP4.70
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine 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-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 17017563) is N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(-n2ncc3c(NCc4ccccc4Cl)ncnc32)cc1C.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KHFPJVFXYAKGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5/c1-13-7-8-16(9-14(13)2)26-20-17(11-25-26)19(23-12-24-20)22-10-15-5-3-4-6-18(15)21/h3-9,11-12H,10H2,1-2H3,(H,22,23,24).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 363.85 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 17017563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).