1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C22H23N5S — CID 72721835

IUPAC1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NC(C)c2ccc(C)cc2)c2cnn(-c3ccc(C)cc3)c2n1
InChIInChI=1S/C22H23N5S/c1-14-5-9-17(10-6-14)16(3)24-20-19-13-23-27(18-11-7-15(2)8-12-18)21(19)26-22(25-20)28-4/h5-13,16H,1-4H3,(H,24,25,26)
InChIKeyAITNVZZPKTYDFD-UHFFFAOYSA-N
MW389.53 g/mol
LogP5.33
Rot. Bonds5

About 1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72721835) has the molecular formula C22H23N5S and a molecular weight of 389.53 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72721835
Molecular FormulaC22H23N5S
Molecular Weight389.53 g/mol
Exact Mass389.17
IUPAC Name1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NC(C)c2ccc(C)cc2)c2cnn(-c3ccc(C)cc3)c2n1
InChIInChI=1S/C22H23N5S/c1-14-5-9-17(10-6-14)16(3)24-20-19-13-23-27(18-11-7-15(2)8-12-18)21(19)26-22(25-20)28-4/h5-13,16H,1-4H3,(H,24,25,26)
InChIKeyAITNVZZPKTYDFD-UHFFFAOYSA-N
XLogP5.33
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 142715247
6-methylsulfanyl-N,1-diphenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 11840819
6-[1-(4-methylphenyl)ethylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275090
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 142715244
4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile
CID 7747037
4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine
CID 1488938
6-[1-[[1-(3-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 166328398
1,6-dimethyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 134587658
6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17016815
4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901089
[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 46299479
(2R)-1-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
CID 7205599

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 72721835) is 1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(NC(C)c2ccc(C)cc2)c2cnn(-c3ccc(C)cc3)c2n1.
What is the InChIKey of 1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AITNVZZPKTYDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5S/c1-14-5-9-17(10-6-14)16(3)24-20-19-13-23-27(18-11-7-15(2)8-12-18)21(19)26-22(25-20)28-4/h5-13,16H,1-4H3,(H,24,25,26).
What are the key properties of 1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 389.53 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72721835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).