4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one

C116H113BrN38O11S — CID 164976128

About 4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one

4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one (PubChem CID 164976128) has the molecular formula C116H113BrN38O11S and a molecular weight of 2327.41 g/mol. Its IUPAC name is 4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one.

Molecular Properties

• Compound Name: 4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one
• PubChem CID: 164976128
• Molecular Formula: C116H113BrN38O11S
• Molecular Weight: 2327.41 g/mol
• Exact Mass: 2324.84
• IUPAC Name: 4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one
• SMILES: CS(=O)(=O)CC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.O=C(O)Cn1cnc2c(-n3cnc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.OCCNc1cc(N2CCN(c3ccc(O)cc3)CC2)nc2c(-c3cccnc3)cnn12.Oc1ccc(N2CCN(c3cc(-n4ncc5ccccc54)n4ncc(Br)c4n3)CC2)cc1
• InChI: InChI=1S/C26H26N8O4S.C24H22N8O3.C23H20BrN7O.C23H25N7O2.C20H20N8O/c1-39(37,38)16-21(36)15-33-17-27-23-24(33)29-26(30-25(23)34-22-5-3-2-4-18(22)14-28-34)32-12-10-31(11-13-32)19-6-8-20(35)9-7-19;33-17-7-5-16(6-8-17)29-9-11-30(12-10-29)24-27-22-21(26-14-31(22)13-20(34)35)23(28-24)32-15-25-18-3-1-2-4-19(18)32;24-19-15-26-31-22(30-20-4-2-1-3-16(20)14-25-30)13-21(27-23(19)31)29-11-9-28(10-12-29)17-5-7-18(32)8-6-17;31-13-8-25-21-14-22(27-23-20(16-26-30(21)23)17-2-1-7-24-15-17)29-11-9-28(10-12-29)18-3-5-19(32)6-4-18;21-18-17-19(28(13-23-17)15-5-7-22-8-6-15)25-20(24-18)27-11-9-26(10-12-27)14-1-3-16(29)4-2-14/h2-9,14,17,35H,10-13,15-16H2,1H3;1-8,14-15,33H,9-13H2,(H,34,35);1-8,13-15,32H,9-12H2;1-7,14-16,25,31-32H,8-13H2;1-8,13,29H,9-12H2,(H2,21,24,25)
• InChIKey: DUPAICLTYSUUNS-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 550.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 48
• Rotatable Bonds: 24
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2327.41
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one?

The IUPAC name of 4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one (CID 164976128) is 4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one.

What is the SMILES notation for 4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one?

The canonical SMILES for 4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one is CS(=O)(=O)CC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.O=C(O)Cn1cnc2c(-n3cnc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.OCCNc1cc(N2CCN(c3ccc(O)cc3)CC2)nc2c(-c3cccnc3)cnn12.Oc1ccc(N2CCN(c3cc(-n4ncc5ccccc54)n4ncc(Br)c4n3)CC2)cc1.

What is the InChIKey of 4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one?

The InChIKey is DUPAICLTYSUUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O4S.C24H22N8O3.C23H20BrN7O.C23H25N7O2.C20H20N8O/c1-39(37,38)16-21(36)15-33-17-27-23-24(33)29-26(30-25(23)34-22-5-3-2-4-18(22)14-28-34)32-12-10-31(11-13-32)19-6-8-20(35)9-7-19;33-17-7-5-16(6-8-17)29-9-11-30(12-10-29)24-27-22-21(26-14-31(22)13-20(34)35)23(28-24)32-15-25-18-3-1-2-4-19(18)32;24-19-15-26-31-22(30-20-4-2-1-3-16(20)14-25-30)13-21(27-23(19)31)29-11-9-28(10-12-29)17-5-7-18(32)8-6-17;31-13-8-25-21-14-22(27-23-20(16-26-30(21)23)17-2-1-7-24-15-17)29-11-9-28(10-12-29)18-3-5-19(32)6-4-18;21-18-17-19(28(13-23-17)15-5-7-22-8-6-15)25-20(24-18)27-11-9-26(10-12-27)14-1-3-16(29)4-2-14/h2-9,14,17,35H,10-13,15-16H2,1H3;1-8,14-15,33H,9-13H2,(H,34,35);1-8,13-15,32H,9-12H2;1-7,14-16,25,31-32H,8-13H2;1-8,13,29H,9-12H2,(H2,21,24,25).

What are the key properties of 4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one?

4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one has a molecular weight of 2327.41 g/mol, XLogP of 12.01, 24 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol;4-[4-[7-(2-hydroxyethylamino)-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]phenol;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one is sourced from PubChem (CID 164976128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).