tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid

C57H61N17O9 — CID 164963127

IUPACtert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CN.O=C(O)CCC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H26N8O4.C24H22N8O3.C6H13NO2/c36-20-7-5-19(6-8-20)32-11-13-33(14-12-32)27-30-25-24(28-17-34(25)16-21(37)9-10-23(38)39)26(31-27)35-22-4-2-1-3-18(22)15-29-35;33-18-7-5-17(6-8-18)29-9-11-30(12-10-29)24-27-22-21(25-15-31(22)14-20(34)35)23(28-24)32-19-4-2-1-3-16(19)13-26-32;1-6(2,3)9-5(8)4-7/h1-8,15,17,36H,9-14,16H2,(H,38,39);1-8,13,15,33H,9-12,14H2,(H,34,35);4,7H2,1-3H3
InChIKeyCCPMTUUOINKWSF-UHFFFAOYSA-N
MW1128.22 g/mol
LogP5.20
Rot. Bonds14

About tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid

tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid (PubChem CID 164963127) has the molecular formula C57H61N17O9 and a molecular weight of 1128.22 g/mol. Its IUPAC name is tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Nametert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid
PubChem CID164963127
Molecular FormulaC57H61N17O9
Molecular Weight1128.22 g/mol
Exact Mass1127.48
IUPAC Nametert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CN.O=C(O)CCC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H26N8O4.C24H22N8O3.C6H13NO2/c36-20-7-5-19(6-8-20)32-11-13-33(14-12-32)27-30-25-24(28-17-34(25)16-21(37)9-10-23(38)39)26(31-27)35-22-4-2-1-3-18(22)15-29-35;33-18-7-5-17(6-8-18)29-9-11-30(12-10-29)24-27-22-21(25-15-31(22)14-20(34)35)23(28-24)32-19-4-2-1-3-16(19)13-26-32;1-6(2,3)9-5(8)4-7/h1-8,15,17,36H,9-14,16H2,(H,38,39);1-8,13,15,33H,9-12,14H2,(H,34,35);4,7H2,1-3H3
InChIKeyCCPMTUUOINKWSF-UHFFFAOYSA-N
XLogP5.20
TPSA320.25 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.22
LogP ≤ 55.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid with MolForge

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Related Compounds

2-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-indazol-2-ylpurin-9-yl]propanoic acid
CID 155102684
2-[[2-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid
CID 155102812
4-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid
CID 155102818
tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate
CID 155102892
2-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid
CID 155102903
Tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate
CID 155102908
Tert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
CID 155102925
Tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
CID 155102928
5-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid
CID 155102937
2-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
CID 155102938
5-[2-[4-(5-Hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid
CID 155102939
2-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
CID 155102947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid?
The IUPAC name of tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid (CID 164963127) is tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid.
What is the SMILES notation for tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid?
The canonical SMILES for tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid is CC(C)(C)OC(=O)CN.O=C(O)CCC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid?
The InChIKey is CCPMTUUOINKWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O4.C24H22N8O3.C6H13NO2/c36-20-7-5-19(6-8-20)32-11-13-33(14-12-32)27-30-25-24(28-17-34(25)16-21(37)9-10-23(38)39)26(31-27)35-22-4-2-1-3-18(22)15-29-35;33-18-7-5-17(6-8-18)29-9-11-30(12-10-29)24-27-22-21(25-15-31(22)14-20(34)35)23(28-24)32-19-4-2-1-3-16(19)13-26-32;1-6(2,3)9-5(8)4-7/h1-8,15,17,36H,9-14,16H2,(H,38,39);1-8,13,15,33H,9-12,14H2,(H,34,35);4,7H2,1-3H3.
What are the key properties of tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid?
tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid has a molecular weight of 1128.22 g/mol, XLogP of 5.20, 14 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid is sourced from PubChem (CID 164963127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).