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

C19H20N8O2 — CID 67411211

IUPACmethyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ncc3ncn(-c4ccc5cn[nH]c5c4)c3n2)CC1
InChIInChI=1S/C19H20N8O2/c1-29-17(28)11-25-4-6-26(7-5-25)19-20-10-16-18(23-19)27(12-21-16)14-3-2-13-9-22-24-15(13)8-14/h2-3,8-10,12H,4-7,11H2,1H3,(H,22,24)
InChIKeyCHZSUXQZBFHSTH-UHFFFAOYSA-N
MW392.42 g/mol
LogP0.99
Rot. Bonds4

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

methyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate (PubChem CID 67411211) has the molecular formula C19H20N8O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate
PubChem CID67411211
Molecular FormulaC19H20N8O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Namemethyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ncc3ncn(-c4ccc5cn[nH]c5c4)c3n2)CC1
InChIInChI=1S/C19H20N8O2/c1-29-17(28)11-25-4-6-26(7-5-25)19-20-10-16-18(23-19)27(12-21-16)14-3-2-13-9-22-24-15(13)8-14/h2-3,8-10,12H,4-7,11H2,1H3,(H,22,24)
InChIKeyCHZSUXQZBFHSTH-UHFFFAOYSA-N
XLogP0.99
TPSA105.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate (CID 67411211) is methyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate is COC(=O)CN1CCN(c2ncc3ncn(-c4ccc5cn[nH]c5c4)c3n2)CC1.
What is the InChIKey of methyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate?
The InChIKey is CHZSUXQZBFHSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O2/c1-29-17(28)11-25-4-6-26(7-5-25)19-20-10-16-18(23-19)27(12-21-16)14-3-2-13-9-22-24-15(13)8-14/h2-3,8-10,12H,4-7,11H2,1H3,(H,22,24).
What are the key properties of methyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate?
methyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate has a molecular weight of 392.42 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[9-(1H-indazol-6-yl)purin-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 67411211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).