2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone

C125H120N40O14 — CID 164957934

IUPAC2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3nc[nH]c23)c1.CCc1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c1.Cc1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c1.Cc1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c1.Cc1cccc2c1cnn2-c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C26H26N8O3.3C25H24N8O3.C24H22N8O2/c1-2-17-3-8-21-18(13-17)14-28-34(21)25-23-24(33(16-27-23)15-22(36)37)29-26(30-25)32-11-9-31(10-12-32)19-4-6-20(35)7-5-19;2*1-16-2-7-20-17(12-16)13-27-33(20)24-22-23(32(15-26-22)14-21(35)36)28-25(29-24)31-10-8-30(9-11-31)18-3-5-19(34)6-4-18;1-16-3-2-4-20-19(16)13-27-33(20)24-22-23(32(15-26-22)14-21(35)36)28-25(29-24)31-11-9-30(10-12-31)17-5-7-18(34)8-6-17;1-15(33)16-2-7-20-17(12-16)13-27-32(20)23-21-22(26-14-25-21)28-24(29-23)31-10-8-30(9-11-31)18-3-5-19(34)6-4-18/h3-8,13-14,16,35H,2,9-12,15H2,1H3,(H,36,37);2*2-7,12-13,15,34H,8-11,14H2,1H3,(H,35,36);2-8,13,15,34H,9-12,14H2,1H3,(H,35,36);2-7,12-14,34H,8-11H2,1H3,(H,25,26,28,29)
InChIKeyBKVCTEJZFWDQRN-UHFFFAOYSA-N
MW2406.60 g/mol
LogP13.54
Rot. Bonds25

About 2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone

2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone (PubChem CID 164957934) has the molecular formula C125H120N40O14 and a molecular weight of 2406.60 g/mol. Its IUPAC name is 2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone
PubChem CID164957934
Molecular FormulaC125H120N40O14
Molecular Weight2406.60 g/mol
Exact Mass2404.99
IUPAC Name2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3nc[nH]c23)c1.CCc1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c1.Cc1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c1.Cc1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c1.Cc1cccc2c1cnn2-c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C26H26N8O3.3C25H24N8O3.C24H22N8O2/c1-2-17-3-8-21-18(13-17)14-28-34(21)25-23-24(33(16-27-23)15-22(36)37)29-26(30-25)32-11-9-31(10-12-32)19-4-6-20(35)7-5-19;2*1-16-2-7-20-17(12-16)13-27-33(20)24-22-23(32(15-26-22)14-21(35)36)28-25(29-24)31-10-8-30(9-11-31)18-3-5-19(34)6-4-18;1-16-3-2-4-20-19(16)13-27-33(20)24-22-23(32(15-26-22)14-21(35)36)28-25(29-24)31-11-9-30(10-12-31)17-5-7-18(34)8-6-17;1-15(33)16-2-7-20-17(12-16)13-27-32(20)23-21-22(26-14-25-21)28-24(29-23)31-10-8-30(9-11-31)18-3-5-19(34)6-4-18/h3-8,13-14,16,35H,2,9-12,15H2,1H3,(H,36,37);2*2-7,12-13,15,34H,8-11,14H2,1H3,(H,35,36);2-8,13,15,34H,9-12,14H2,1H3,(H,35,36);2-7,12-14,34H,8-11H2,1H3,(H,25,26,28,29)
InChIKeyBKVCTEJZFWDQRN-UHFFFAOYSA-N
XLogP13.54
TPSA617.78 Ų
H-Bond Donors10
H-Bond Acceptors49
Rotatable Bonds25
Heavy Atoms179
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002406.60
LogP ≤ 513.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1049

Analyze 2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone?
The IUPAC name of 2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone (CID 164957934) is 2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone?
The canonical SMILES for 2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone is CC(=O)c1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3nc[nH]c23)c1.CCc1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c1.Cc1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c1.Cc1ccc2c(cnn2-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c1.Cc1cccc2c1cnn2-c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone?
The InChIKey is BKVCTEJZFWDQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3.3C25H24N8O3.C24H22N8O2/c1-2-17-3-8-21-18(13-17)14-28-34(21)25-23-24(33(16-27-23)15-22(36)37)29-26(30-25)32-11-9-31(10-12-32)19-4-6-20(35)7-5-19;2*1-16-2-7-20-17(12-16)13-27-33(20)24-22-23(32(15-26-22)14-21(35)36)28-25(29-24)31-10-8-30(9-11-31)18-3-5-19(34)6-4-18;1-16-3-2-4-20-19(16)13-27-33(20)24-22-23(32(15-26-22)14-21(35)36)28-25(29-24)31-11-9-30(10-12-31)17-5-7-18(34)8-6-17;1-15(33)16-2-7-20-17(12-16)13-27-32(20)23-21-22(26-14-25-21)28-24(29-23)31-10-8-30(9-11-31)18-3-5-19(34)6-4-18/h3-8,13-14,16,35H,2,9-12,15H2,1H3,(H,36,37);2*2-7,12-13,15,34H,8-11,14H2,1H3,(H,35,36);2-8,13,15,34H,9-12,14H2,1H3,(H,35,36);2-7,12-14,34H,8-11H2,1H3,(H,25,26,28,29).
What are the key properties of 2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone?
2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone has a molecular weight of 2406.60 g/mol, XLogP of 13.54, 25 rotatable bonds, 10 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone is sourced from PubChem (CID 164957934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).