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

C29H30N10O2 — CID 155102910

IUPACtert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc5[nH]ncc5c4)CC3)nc21
InChIInChI=1S/C29H30N10O2/c1-29(2,3)41-24(40)17-38-18-30-25-26(38)33-28(34-27(25)39-23-7-5-4-6-19(23)16-32-39)37-12-10-36(11-13-37)21-8-9-22-20(14-21)15-31-35-22/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,31,35)
InChIKeyRUVJKFAGYJOTAE-UHFFFAOYSA-N
MW550.63 g/mol
LogP3.71
Rot. Bonds5

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

tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate (PubChem CID 155102910) has the molecular formula C29H30N10O2 and a molecular weight of 550.63 g/mol. Its IUPAC name is tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate
PubChem CID155102910
Molecular FormulaC29H30N10O2
Molecular Weight550.63 g/mol
Exact Mass550.26
IUPAC Nametert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc5[nH]ncc5c4)CC3)nc21
InChIInChI=1S/C29H30N10O2/c1-29(2,3)41-24(40)17-38-18-30-25-26(38)33-28(34-27(25)39-23-7-5-4-6-19(23)16-32-39)37-12-10-36(11-13-37)21-8-9-22-20(14-21)15-31-35-22/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,31,35)
InChIKeyRUVJKFAGYJOTAE-UHFFFAOYSA-N
XLogP3.71
TPSA122.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate?
The IUPAC name of tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate (CID 155102910) is tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate is CC(C)(C)OC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc5[nH]ncc5c4)CC3)nc21.
What is the InChIKey of tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate?
The InChIKey is RUVJKFAGYJOTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N10O2/c1-29(2,3)41-24(40)17-38-18-30-25-26(38)33-28(34-27(25)39-23-7-5-4-6-19(23)16-32-39)37-12-10-36(11-13-37)21-8-9-22-20(14-21)15-31-35-22/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,31,35).
What are the key properties of tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate?
tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate has a molecular weight of 550.63 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-indazol-1-yl-2-[4-(1H-indazol-5-yl)piperazin-1-yl]purin-9-yl]acetate is sourced from PubChem (CID 155102910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).