ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate

C27H28N8O3 — CID 164764129

IUPACethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)C[C@@H]3C)nc21
InChIInChI=1S/C27H28N8O3/c1-3-38-23(37)16-33-17-28-24-25(33)30-27(31-26(24)35-22-7-5-4-6-19(22)14-29-35)34-13-12-32(15-18(34)2)20-8-10-21(36)11-9-20/h4-11,14,17-18,36H,3,12-13,15-16H2,1-2H3/t18-/m0/s1
InChIKeyAXYDINMZRPFTRM-SFHVURJKSA-N
MW512.57 g/mol
LogP3.15
Rot. Bonds6

About ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate

ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate (PubChem CID 164764129) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
PubChem CID164764129
Molecular FormulaC27H28N8O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Nameethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)C[C@@H]3C)nc21
InChIInChI=1S/C27H28N8O3/c1-3-38-23(37)16-33-17-28-24-25(33)30-27(31-26(24)35-22-7-5-4-6-19(22)14-29-35)34-13-12-32(15-18(34)2)20-8-10-21(36)11-9-20/h4-11,14,17-18,36H,3,12-13,15-16H2,1-2H3/t18-/m0/s1
InChIKeyAXYDINMZRPFTRM-SFHVURJKSA-N
XLogP3.15
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate 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

CID 56834968
CID 56834968
CID 86270378
CID 86270378
CID 135911777
CID 135911777
CID 136088595
CID 136088595
CID 139382559
CID 139382559
CID 136088616
CID 136088616
CID 68630546
CID 68630546
CID 78320003
CID 78320003
CID 78321586
CID 78321586
CID 78324089
CID 78324089
CID 78324390
CID 78324390
CID 90345031
CID 90345031

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate (CID 164764129) is ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate is CCOC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)C[C@@H]3C)nc21.
What is the InChIKey of ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The InChIKey is AXYDINMZRPFTRM-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-3-38-23(37)16-33-17-28-24-25(33)30-27(31-26(24)35-22-7-5-4-6-19(22)14-29-35)34-13-12-32(15-18(34)2)20-8-10-21(36)11-9-20/h4-11,14,17-18,36H,3,12-13,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate has a molecular weight of 512.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate is sourced from PubChem (CID 164764129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).