tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate

C29H30N12O3 — CID 155102892

IUPACtert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2c(-n3nc(-c4nn[nH]n4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C29H30N12O3/c1-29(2,3)44-22(43)16-40-17-30-24-26(40)31-28(39-14-12-38(13-15-39)18-8-10-19(42)11-9-18)32-27(24)41-21-7-5-4-6-20(21)23(35-41)25-33-36-37-34-25/h4-11,17,42H,12-16H2,1-3H3,(H,33,34,36,37)
InChIKeyLBECAAHGRJMLJV-UHFFFAOYSA-N
MW594.64 g/mol
LogP2.72
Rot. Bonds6

About tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate

tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate (PubChem CID 155102892) has the molecular formula C29H30N12O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate
PubChem CID155102892
Molecular FormulaC29H30N12O3
Molecular Weight594.64 g/mol
Exact Mass594.26
IUPAC Nametert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2c(-n3nc(-c4nn[nH]n4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C29H30N12O3/c1-29(2,3)44-22(43)16-40-17-30-24-26(40)31-28(39-14-12-38(13-15-39)18-8-10-19(42)11-9-18)32-27(24)41-21-7-5-4-6-20(21)23(35-41)25-33-36-37-34-25/h4-11,17,42H,12-16H2,1-3H3,(H,33,34,36,37)
InChIKeyLBECAAHGRJMLJV-UHFFFAOYSA-N
XLogP2.72
TPSA168.89 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate?
The IUPAC name of 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) is tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate is CC(C)(C)OC(=O)Cn1cnc2c(-n3nc(-c4nn[nH]n4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate?
The InChIKey is LBECAAHGRJMLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N12O3/c1-29(2,3)44-22(43)16-40-17-30-24-26(40)31-28(39-14-12-38(13-15-39)18-8-10-19(42)11-9-18)32-27(24)41-21-7-5-4-6-20(21)23(35-41)25-33-36-37-34-25/h4-11,17,42H,12-16H2,1-3H3,(H,33,34,36,37).
What are the key properties of tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate?
tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate has a molecular weight of 594.64 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate is sourced from PubChem (CID 155102892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).