1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C21H21N5OS — CID 72721627

IUPAC1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(CNc2nc(SC)nc3c2cnn3Cc2ccccc2)c1
InChIInChI=1S/C21H21N5OS/c1-27-17-10-6-9-16(11-17)12-22-19-18-13-23-26(14-15-7-4-3-5-8-15)20(18)25-21(24-19)28-2/h3-11,13H,12,14H2,1-2H3,(H,22,24,25)
InChIKeyQDBQBAUJUNNDRF-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.22
Rot. Bonds7

About 1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72721627) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72721627
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(CNc2nc(SC)nc3c2cnn3Cc2ccccc2)c1
InChIInChI=1S/C21H21N5OS/c1-27-17-10-6-9-16(11-17)12-22-19-18-13-23-26(14-15-7-4-3-5-8-15)20(18)25-21(24-19)28-2/h3-11,13H,12,14H2,1-2H3,(H,22,24,25)
InChIKeyQDBQBAUJUNNDRF-UHFFFAOYSA-N
XLogP4.22
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[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

Related Compounds

1-[4-[(3-methoxyphenyl)methylamino]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol
CID 142715265
1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 142715247
2-ethylsulfanyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine
CID 69220007
6-chloro-1-[(4-ethylphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 166650677
4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 22015510
6-N-ethyl-4-N-[(3-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80773948
1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine
CID 142715152
1-(2-chloro-2-phenylethyl)-N-[2-(3-chlorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 23656074
2-chloro-N-[(3-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103320788
6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane
CID 159230998
1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71745299
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 142715244

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 72721627) is 1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(CNc2nc(SC)nc3c2cnn3Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QDBQBAUJUNNDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-27-17-10-6-9-16(11-17)12-22-19-18-13-23-26(14-15-7-4-3-5-8-15)20(18)25-21(24-19)28-2/h3-11,13H,12,14H2,1-2H3,(H,22,24,25).
What are the key properties of 1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 391.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72721627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).