4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C102H90N32O11S4 — CID 160752560

About 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 160752560) has the molecular formula C102H90N32O11S4 and a molecular weight of 2068.32 g/mol. Its IUPAC name is 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 160752560
• Molecular Formula: C102H90N32O11S4
• Molecular Weight: 2068.32 g/mol
• Exact Mass: 2066.63
• IUPAC Name: 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CCCC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.COCCC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.COc1ccc(S(=O)(=O)Cc2cccc(-n3ncc4c(N)ncnc43)c2)cc1.N#Cc1ccc(-n2ncc3c(N)ncnc32)cc1.Nc1ncnc2c1cnn2-c1cccc(CS(=O)(=O)c2ccc(Oc3ccccc3)nc2)c1.Nc1ncnc2c1cnn2-c1cccc(CS(=O)(=O)c2cccs2)c1
• InChI: InChI=1S/C23H18N6O3S.C19H17N5O3S.C16H13N5O2S2.C16H17N5O2.C16H17N5O.C12H8N6/c24-22-20-13-28-29(23(20)27-15-26-22)17-6-4-5-16(11-17)14-33(30,31)19-9-10-21(25-12-19)32-18-7-2-1-3-8-18;1-27-15-5-7-16(8-6-15)28(25,26)11-13-3-2-4-14(9-13)24-19-17(10-23-24)18(20)21-12-22-19;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;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;1-2-4-13(22)8-11-5-3-6-12(7-11)21-16-14(9-20-21)15(17)18-10-19-16;13-5-8-1-3-9(4-2-8)18-12-10(6-17-18)11(14)15-7-16-12/h1-13,15H,14H2,(H2,24,26,27);2-10,12H,11H2,1H3,(H2,20,21,22);1-8,10H,9H2,(H2,17,18,19);2-4,7,9-10H,5-6,8H2,1H3,(H2,17,18,19);3,5-7,9-10H,2,4,8H2,1H3,(H2,17,18,19);1-4,6-7H,(H2,14,15,16)
• InChIKey: RXABZEXFZRDZLK-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 618.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2068.32
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 160752560) is 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CCCC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.COCCC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.COc1ccc(S(=O)(=O)Cc2cccc(-n3ncc4c(N)ncnc43)c2)cc1.N#Cc1ccc(-n2ncc3c(N)ncnc32)cc1.Nc1ncnc2c1cnn2-c1cccc(CS(=O)(=O)c2ccc(Oc3ccccc3)nc2)c1.Nc1ncnc2c1cnn2-c1cccc(CS(=O)(=O)c2cccs2)c1.

What is the InChIKey of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is RXABZEXFZRDZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3S.C19H17N5O3S.C16H13N5O2S2.C16H17N5O2.C16H17N5O.C12H8N6/c24-22-20-13-28-29(23(20)27-15-26-22)17-6-4-5-16(11-17)14-33(30,31)19-9-10-21(25-12-19)32-18-7-2-1-3-8-18;1-27-15-5-7-16(8-6-15)28(25,26)11-13-3-2-4-14(9-13)24-19-17(10-23-24)18(20)21-12-22-19;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;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;1-2-4-13(22)8-11-5-3-6-12(7-11)21-16-14(9-20-21)15(17)18-10-19-16;13-5-8-1-3-9(4-2-8)18-12-10(6-17-18)11(14)15-7-16-12/h1-13,15H,14H2,(H2,24,26,27);2-10,12H,11H2,1H3,(H2,20,21,22);1-8,10H,9H2,(H2,17,18,19);2-4,7,9-10H,5-6,8H2,1H3,(H2,17,18,19);3,5-7,9-10H,2,4,8H2,1H3,(H2,17,18,19);1-4,6-7H,(H2,14,15,16).

What are the key properties of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2068.32 g/mol, XLogP of 13.50, 27 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile;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]pentan-2-one;1-[3-[(4-methoxyphenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[(6-phenoxy-3-pyridinyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 160752560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).