1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C79H64N26O4S2 — CID 161420519

About 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 161420519) has the molecular formula C79H64N26O4S2 and a molecular weight of 1505.69 g/mol. Its IUPAC name is 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 161420519
• Molecular Formula: C79H64N26O4S2
• Molecular Weight: 1505.69 g/mol
• Exact Mass: 1504.50
• IUPAC Name: 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(=O)c1ccc(-n2ncc3c(N)ncnc32)cc1.Cc1cc(-n2ncc3c(N)ncnc32)ccc1Oc1ccccc1.Cc1cc(-n2ncc3c(N)ncnc32)ccc1S(=O)(=O)c1ccccc1.Nc1ncnc2c1cnn2-c1ccc(Sc2ccccc2)cc1.Nc1ncnc2c1cnn2-c1ccc2c(c1)CN=C2
• InChI: InChI=1S/C18H15N5O2S.C18H15N5O.C17H13N5S.C13H10N6.C13H11N5O/c1-12-9-13(23-18-15(10-22-23)17(19)20-11-21-18)7-8-16(12)26(24,25)14-5-3-2-4-6-14;1-12-9-13(7-8-16(12)24-14-5-3-2-4-6-14)23-18-15(10-22-23)17(19)20-11-21-18;18-16-15-10-21-22(17(15)20-11-19-16)12-6-8-14(9-7-12)23-13-4-2-1-3-5-13;14-12-11-6-18-19(13(11)17-7-16-12)10-2-1-8-4-15-5-9(8)3-10;1-8(19)9-2-4-10(5-3-9)18-13-11(6-17-18)12(14)15-7-16-13/h2-11H,1H3,(H2,19,20,21);2-11H,1H3,(H2,19,20,21);1-11H,(H2,18,19,20);1-4,6-7H,5H2,(H2,14,16,17);2-7H,1H3,(H2,14,15,16)
• InChIKey: VWQZYPLTEIGLQG-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 420.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.69
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 161420519) is 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)c1ccc(-n2ncc3c(N)ncnc32)cc1.Cc1cc(-n2ncc3c(N)ncnc32)ccc1Oc1ccccc1.Cc1cc(-n2ncc3c(N)ncnc32)ccc1S(=O)(=O)c1ccccc1.Nc1ncnc2c1cnn2-c1ccc(Sc2ccccc2)cc1.Nc1ncnc2c1cnn2-c1ccc2c(c1)CN=C2.

What is the InChIKey of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is VWQZYPLTEIGLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S.C18H15N5O.C17H13N5S.C13H10N6.C13H11N5O/c1-12-9-13(23-18-15(10-22-23)17(19)20-11-21-18)7-8-16(12)26(24,25)14-5-3-2-4-6-14;1-12-9-13(7-8-16(12)24-14-5-3-2-4-6-14)23-18-15(10-22-23)17(19)20-11-21-18;18-16-15-10-21-22(17(15)20-11-19-16)12-6-8-14(9-7-12)23-13-4-2-1-3-5-13;14-12-11-6-18-19(13(11)17-7-16-12)10-2-1-8-4-15-5-9(8)3-10;1-8(19)9-2-4-10(5-3-9)18-13-11(6-17-18)12(14)15-7-16-13/h2-11H,1H3,(H2,19,20,21);2-11H,1H3,(H2,19,20,21);1-11H,(H2,18,19,20);1-4,6-7H,5H2,(H2,14,16,17);2-7H,1H3,(H2,14,15,16).

What are the key properties of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1505.69 g/mol, XLogP of 12.52, 12 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]ethanone;1-[4-(benzenesulfonyl)-3-methylphenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3H-isoindol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methyl-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(4-phenylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 161420519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).