N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine

C20H18ClN5O2S — CID 72721932

IUPACN-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCc4ccccc4Cl)nc(S(C)(=O)=O)nc32)cc1
InChIInChI=1S/C20H18ClN5O2S/c1-13-7-9-15(10-8-13)26-19-16(12-23-26)18(24-20(25-19)29(2,27)28)22-11-14-5-3-4-6-17(14)21/h3-10,12H,11H2,1-2H3,(H,22,24,25)
InChIKeyBAQUPAXCGHLDNJ-UHFFFAOYSA-N
MW427.92 g/mol
LogP3.79
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine

N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72721932) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72721932
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC NameN-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCc4ccccc4Cl)nc(S(C)(=O)=O)nc32)cc1
InChIInChI=1S/C20H18ClN5O2S/c1-13-7-9-15(10-8-13)26-19-16(12-23-26)18(24-20(25-19)29(2,27)28)22-11-14-5-3-4-6-17(14)21/h3-10,12H,11H2,1-2H3,(H,22,24,25)
InChIKeyBAQUPAXCGHLDNJ-UHFFFAOYSA-N
XLogP3.79
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 866514
N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017563
N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 50795113
4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 42674176
N-[(2-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882557
1-[(2-chlorophenyl)methyl]-N-ethyl-6-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 80726880
6-chloro-N-[(2-chlorophenyl)methyl]-2,5-dimethylpyrimidin-4-amine
CID 63727891
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 142715244
6-methyl-5-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 23905910
4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 146059584
6-methylsulfonyl-1-phenylpyrazolo[3,4-d]pyrimidine
CID 131865944
4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80731652

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine (CID 72721932) is N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(-n2ncc3c(NCc4ccccc4Cl)nc(S(C)(=O)=O)nc32)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BAQUPAXCGHLDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-13-7-9-15(10-8-13)26-19-16(12-23-26)18(24-20(25-19)29(2,27)28)22-11-14-5-3-4-6-17(14)21/h3-10,12H,11H2,1-2H3,(H,22,24,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 427.92 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72721932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).