4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid

C94H95N33O9S — CID 164982267

About 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid

4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid (PubChem CID 164982267) has the molecular formula C94H95N33O9S and a molecular weight of 1863.08 g/mol. Its IUPAC name is 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid.

Molecular Properties

• Compound Name: 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid
• PubChem CID: 164982267
• Molecular Formula: C94H95N33O9S
• Molecular Weight: 1863.08 g/mol
• Exact Mass: 1861.77
• IUPAC Name: 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid
• SMILES: CC(=O)CCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.CS(=O)(=O)CCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.NCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCNC3=O)nc21
• InChI: InChI=1S/C27H28N8O2.C26H28N8O3S.C24H25N9O.C17H14N8O3/c1-19(36)5-4-12-34-18-28-24-25(34)30-27(31-26(24)35-23-7-3-2-6-20(23)17-29-35)33-15-13-32(14-16-33)21-8-10-22(37)11-9-21;1-38(36,37)16-4-11-33-18-27-23-24(33)29-26(30-25(23)34-22-6-3-2-5-19(22)17-28-34)32-14-12-31(13-15-32)20-7-9-21(35)10-8-20;25-9-10-32-16-26-21-22(32)28-24(29-23(21)33-20-4-2-1-3-17(20)15-27-33)31-13-11-30(12-14-31)18-5-7-19(34)8-6-18;26-12(27)8-23-9-19-13-14(23)21-16(24-6-5-18-17(24)28)22-15(13)25-11-4-2-1-3-10(11)7-20-25/h2-3,6-11,17-18,37H,4-5,12-16H2,1H3;2-3,5-10,17-18,35H,4,11-16H2,1H3;1-8,15-16,34H,9-14,25H2;1-4,7,9H,5-6,8H2,(H,18,28)(H,26,27)
• InChIKey: FQVVTMZRCSWNIE-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 472.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 23
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1863.08
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid?

The IUPAC name of 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid (CID 164982267) is 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid.

What is the SMILES notation for 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid?

The canonical SMILES for 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid is CC(=O)CCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.CS(=O)(=O)CCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.NCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCNC3=O)nc21.

What is the InChIKey of 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid?

The InChIKey is FQVVTMZRCSWNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2.C26H28N8O3S.C24H25N9O.C17H14N8O3/c1-19(36)5-4-12-34-18-28-24-25(34)30-27(31-26(24)35-23-7-3-2-6-20(23)17-29-35)33-15-13-32(14-16-33)21-8-10-22(37)11-9-21;1-38(36,37)16-4-11-33-18-27-23-24(33)29-26(30-25(23)34-22-6-3-2-5-19(22)17-28-34)32-14-12-31(13-15-32)20-7-9-21(35)10-8-20;25-9-10-32-16-26-21-22(32)28-24(29-23(21)33-20-4-2-1-3-17(20)15-27-33)31-13-11-30(12-14-31)18-5-7-19(34)8-6-18;26-12(27)8-23-9-19-13-14(23)21-16(24-6-5-18-17(24)28)22-15(13)25-11-4-2-1-3-10(11)7-20-25/h2-3,6-11,17-18,37H,4-5,12-16H2,1H3;2-3,5-10,17-18,35H,4,11-16H2,1H3;1-8,15-16,34H,9-14,25H2;1-4,7,9H,5-6,8H2,(H,18,28)(H,26,27).

What are the key properties of 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid?

4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid has a molecular weight of 1863.08 g/mol, XLogP of 9.13, 23 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[9-(2-aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid is sourced from PubChem (CID 164982267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).