1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C98H94N30O10S6 — CID 159319312

About 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159319312) has the molecular formula C98H94N30O10S6 and a molecular weight of 2044.43 g/mol. Its IUPAC name is 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 159319312
• Molecular Formula: C98H94N30O10S6
• Molecular Weight: 2044.43 g/mol
• Exact Mass: 2042.61
• IUPAC Name: 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)CC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.CCCCS(=O)(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.COCCC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.Nc1ncnc2c1cnn2-c1cccc(CC(=O)c2ccsc2)c1.Nc1ncnc2c1cnn2-c1cccc(CS(=O)(=O)c2cccs2)c1.Nc1ncnc2c1cnn2-c1cccc(CS(=O)(=O)c2ccsc2)c1
• InChI: InChI=1S/C17H13N5OS.C17H19N5O.2C16H13N5O2S2.C16H19N5O2S.C16H17N5O2/c18-16-14-8-21-22(17(14)20-10-19-16)13-3-1-2-11(6-13)7-15(23)12-4-5-24-9-12;1-11(2)6-14(23)8-12-4-3-5-13(7-12)22-17-15(9-21-22)16(18)19-10-20-17;17-15-13-8-20-21(16(13)19-10-18-15)12-4-1-3-11(7-12)9-25(22,23)14-5-2-6-24-14;17-15-14-7-20-21(16(14)19-10-18-15)12-3-1-2-11(6-12)9-25(22,23)13-4-5-24-8-13;1-2-3-7-24(22,23)10-12-5-4-6-13(8-12)21-16-14(9-20-21)15(17)18-11-19-16;1-23-6-5-13(22)8-11-3-2-4-12(7-11)21-16-14(9-20-21)15(17)18-10-19-16/h1-6,8-10H,7H2,(H2,18,19,20);3-5,7,9-11H,6,8H2,1-2H3,(H2,18,19,20);2*1-8,10H,9H2,(H2,17,18,19);4-6,8-9,11H,2-3,7,10H2,1H3,(H2,17,18,19);2-4,7,9-10H,5-6,8H2,1H3,(H2,17,18,19)
• InChIKey: LDNYDWNZSGDOTB-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 580.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 43
• Rotatable Bonds: 29
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2044.43
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 159319312) is 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)CC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.CCCCS(=O)(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.COCCC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.Nc1ncnc2c1cnn2-c1cccc(CC(=O)c2ccsc2)c1.Nc1ncnc2c1cnn2-c1cccc(CS(=O)(=O)c2cccs2)c1.Nc1ncnc2c1cnn2-c1cccc(CS(=O)(=O)c2ccsc2)c1.

What is the InChIKey of 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is LDNYDWNZSGDOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5OS.C17H19N5O.2C16H13N5O2S2.C16H19N5O2S.C16H17N5O2/c18-16-14-8-21-22(17(14)20-10-19-16)13-3-1-2-11(6-13)7-15(23)12-4-5-24-9-12;1-11(2)6-14(23)8-12-4-3-5-13(7-12)22-17-15(9-21-22)16(18)19-10-20-17;17-15-13-8-20-21(16(13)19-10-18-15)12-4-1-3-11(7-12)9-25(22,23)14-5-2-6-24-14;17-15-14-7-20-21(16(14)19-10-18-15)12-3-1-2-11(6-12)9-25(22,23)13-4-5-24-8-13;1-2-3-7-24(22,23)10-12-5-4-6-13(8-12)21-16-14(9-20-21)15(17)18-11-19-16;1-23-6-5-13(22)8-11-3-2-4-12(7-11)21-16-14(9-20-21)15(17)18-10-19-16/h1-6,8-10H,7H2,(H2,18,19,20);3-5,7,9-11H,6,8H2,1-2H3,(H2,18,19,20);2*1-8,10H,9H2,(H2,17,18,19);4-6,8-9,11H,2-3,7,10H2,1H3,(H2,17,18,19);2-4,7,9-10H,5-6,8H2,1H3,(H2,17,18,19).

What are the key properties of 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2044.43 g/mol, XLogP of 13.96, 29 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methoxybutan-2-one;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-thiophen-3-ylethanone;1-[3-(butylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-3-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159319312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).