1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C99H91ClN36O5S — CID 159789318

About 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159789318) has the molecular formula C99H91ClN36O5S and a molecular weight of 1932.58 g/mol. Its IUPAC name is 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 159789318
• Molecular Formula: C99H91ClN36O5S
• Molecular Weight: 1932.58 g/mol
• Exact Mass: 1930.74
• IUPAC Name: 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)CC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.Cn1ccnc1C(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)NC2CCCC2)cc1.Nc1ncnc2c1cnn2-c1cccc(-n2cccc2)c1.Nc1ncnc2c1cnn2-c1cccc(C2=CC=NC2)c1.Nc1ncnc2c1cnn2-c1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C18H14ClN5O2S.C17H15N7O.C17H19N7O.C17H19N5O.2C15H12N6/c19-13-4-6-15(7-5-13)27(25,26)10-12-2-1-3-14(8-12)24-18-16(9-23-24)17(20)21-11-22-18;1-23-6-5-19-17(23)14(25)8-11-3-2-4-12(7-11)24-16-13(9-22-24)15(18)20-10-21-16;18-15-14-9-21-24(16(14)20-10-19-15)13-7-5-12(6-8-13)23-17(25)22-11-3-1-2-4-11;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;16-14-13-9-19-21(15(13)18-10-17-14)12-5-3-4-11(8-12)20-6-1-2-7-20;16-14-13-8-20-21(15(13)19-9-18-14)12-3-1-2-10(6-12)11-4-5-17-7-11/h1-9,11H,10H2,(H2,20,21,22);2-7,9-10H,8H2,1H3,(H2,18,20,21);5-11H,1-4H2,(H2,18,19,20)(H2,22,23,25);3-5,7,9-11H,6,8H2,1-2H3,(H2,18,19,20);1-10H,(H2,16,17,18);1-6,8-9H,7H2,(H2,16,18,19)
• InChIKey: NIIVGXNSRDWOKZ-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 562.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1932.58
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 159789318) is 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)CC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.Cn1ccnc1C(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)NC2CCCC2)cc1.Nc1ncnc2c1cnn2-c1cccc(-n2cccc2)c1.Nc1ncnc2c1cnn2-c1cccc(C2=CC=NC2)c1.Nc1ncnc2c1cnn2-c1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1.

What is the InChIKey of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is NIIVGXNSRDWOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S.C17H15N7O.C17H19N7O.C17H19N5O.2C15H12N6/c19-13-4-6-15(7-5-13)27(25,26)10-12-2-1-3-14(8-12)24-18-16(9-23-24)17(20)21-11-22-18;1-23-6-5-19-17(23)14(25)8-11-3-2-4-12(7-11)24-16-13(9-22-24)15(18)20-10-21-16;18-15-14-9-21-24(16(14)20-10-19-15)13-7-5-12(6-8-13)23-17(25)22-11-3-1-2-4-11;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;16-14-13-9-19-21(15(13)18-10-17-14)12-5-3-4-11(8-12)20-6-1-2-7-20;16-14-13-8-20-21(15(13)19-9-18-14)12-3-1-2-10(6-12)11-4-5-17-7-11/h1-9,11H,10H2,(H2,20,21,22);2-7,9-10H,8H2,1H3,(H2,18,20,21);5-11H,1-4H2,(H2,18,19,20)(H2,22,23,25);3-5,7,9-11H,6,8H2,1-2H3,(H2,18,19,20);1-10H,(H2,16,17,18);1-6,8-9H,7H2,(H2,16,18,19).

What are the key properties of 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1932.58 g/mol, XLogP of 13.65, 20 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;2-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-(1-methylimidazol-2-yl)ethanone;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-methylpentan-2-one;1-[3-[(4-chlorophenyl)sulfonylmethyl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159789318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).