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

C29H32N8O4 — CID 155102925

IUPACtert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C29H32N8O4/c1-29(2,3)41-24(40)16-36-18-30-25-26(36)31-28(35-14-12-34(13-15-35)19-8-10-20(39)11-9-19)32-27(25)37-23-7-5-4-6-21(23)22(17-38)33-37/h4-11,18,38-39H,12-17H2,1-3H3
InChIKeyARMGJZMXTLWIAD-UHFFFAOYSA-N
MW556.63 g/mol
LogP3.03
Rot. Bonds6

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

tert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate (PubChem CID 155102925) has the molecular formula C29H32N8O4 and a molecular weight of 556.63 g/mol. Its IUPAC name is tert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
PubChem CID155102925
Molecular FormulaC29H32N8O4
Molecular Weight556.63 g/mol
Exact Mass556.25
IUPAC Nametert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C29H32N8O4/c1-29(2,3)41-24(40)16-36-18-30-25-26(36)31-28(35-14-12-34(13-15-35)19-8-10-20(39)11-9-19)32-27(25)37-23-7-5-4-6-21(23)22(17-38)33-37/h4-11,18,38-39H,12-17H2,1-3H3
InChIKeyARMGJZMXTLWIAD-UHFFFAOYSA-N
XLogP3.03
TPSA134.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate (CID 155102925) is tert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate is CC(C)(C)OC(=O)Cn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of tert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The InChIKey is ARMGJZMXTLWIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O4/c1-29(2,3)41-24(40)16-36-18-30-25-26(36)31-28(35-14-12-34(13-15-35)19-8-10-20(39)11-9-19)32-27(25)37-23-7-5-4-6-21(23)22(17-38)33-37/h4-11,18,38-39H,12-17H2,1-3H3.
What are the key properties of tert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
tert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate has a molecular weight of 556.63 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate is sourced from PubChem (CID 155102925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).