1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C21H21N5S — CID 142715247

IUPAC1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NC(C)c2ccccc2)c2cnn(Cc3ccccc3)c2n1
InChIInChI=1S/C21H21N5S/c1-15(17-11-7-4-8-12-17)23-19-18-13-22-26(14-16-9-5-3-6-10-16)20(18)25-21(24-19)27-2/h3-13,15H,14H2,1-2H3,(H,23,24,25)
InChIKeyDTDKLKRKQFVPRJ-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.77
Rot. Bonds6

About 1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 142715247) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID142715247
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NC(C)c2ccccc2)c2cnn(Cc3ccccc3)c2n1
InChIInChI=1S/C21H21N5S/c1-15(17-11-7-4-8-12-17)23-19-18-13-22-26(14-16-9-5-3-6-10-16)20(18)25-21(24-19)27-2/h3-13,15H,14H2,1-2H3,(H,23,24,25)
InChIKeyDTDKLKRKQFVPRJ-UHFFFAOYSA-N
XLogP4.77
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol
CID 142715142
1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine
CID 142715152
1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72721627
N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenylacetamide
CID 16901014
1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72721835
1-(2-chloro-2-phenylethyl)-N-[2-(3-chlorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 23656074
1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 25189269
N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 23655683
N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide
CID 16901000
2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901019
6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 121316145
2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903385

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 142715247) is 1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(NC(C)c2ccccc2)c2cnn(Cc3ccccc3)c2n1.
What is the InChIKey of 1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DTDKLKRKQFVPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-15(17-11-7-4-8-12-17)23-19-18-13-22-26(14-16-9-5-3-6-10-16)20(18)25-21(24-19)27-2/h3-13,15H,14H2,1-2H3,(H,23,24,25).
What are the key properties of 1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 375.50 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 142715247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).