tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate

C29H29N9O3 — CID 155102940

IUPACtert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2c(-n3nc(C#N)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C29H29N9O3/c1-29(2,3)41-24(40)17-37-18-31-25-26(37)32-28(36-14-12-35(13-15-36)19-8-10-20(39)11-9-19)33-27(25)38-23-7-5-4-6-21(23)22(16-30)34-38/h4-11,18,39H,12-15,17H2,1-3H3
InChIKeyUTWRHLMOXQLWGX-UHFFFAOYSA-N
MW551.61 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate

tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate (PubChem CID 155102940) has the molecular formula C29H29N9O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
PubChem CID155102940
Molecular FormulaC29H29N9O3
Molecular Weight551.61 g/mol
Exact Mass551.24
IUPAC Nametert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2c(-n3nc(C#N)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C29H29N9O3/c1-29(2,3)41-24(40)17-37-18-31-25-26(37)32-28(36-14-12-35(13-15-36)19-8-10-20(39)11-9-19)33-27(25)38-23-7-5-4-6-21(23)22(16-30)34-38/h4-11,18,39H,12-15,17H2,1-3H3
InChIKeyUTWRHLMOXQLWGX-UHFFFAOYSA-N
XLogP3.41
TPSA138.22 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The IUPAC name of tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate (CID 155102940) is tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate is CC(C)(C)OC(=O)Cn1cnc2c(-n3nc(C#N)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The InChIKey is UTWRHLMOXQLWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O3/c1-29(2,3)41-24(40)17-37-18-31-25-26(37)32-28(36-14-12-35(13-15-36)19-8-10-20(39)11-9-19)33-27(25)38-23-7-5-4-6-21(23)22(16-30)34-38/h4-11,18,39H,12-15,17H2,1-3H3.
What are the key properties of tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate has a molecular weight of 551.61 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate is sourced from PubChem (CID 155102940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).