methyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate

C27H27N9O4 — CID 155103029

IUPACmethyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H27N9O4/c1-40-23(39)15-28-22(38)16-35-17-29-24-25(35)31-27(32-26(24)36-21-5-3-2-4-18(21)14-30-36)34-12-10-33(11-13-34)19-6-8-20(37)9-7-19/h2-9,14,17,37H,10-13,15-16H2,1H3,(H,28,38)
InChIKeyNYOFRXHFZFXQAW-UHFFFAOYSA-N
MW541.57 g/mol
LogP1.49
Rot. Bonds7

About methyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate

methyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate (PubChem CID 155103029) has the molecular formula C27H27N9O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is methyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate
PubChem CID155103029
Molecular FormulaC27H27N9O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC Namemethyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H27N9O4/c1-40-23(39)15-28-22(38)16-35-17-29-24-25(35)31-27(32-26(24)36-21-5-3-2-4-18(21)14-30-36)34-12-10-33(11-13-34)19-6-8-20(37)9-7-19/h2-9,14,17,37H,10-13,15-16H2,1H3,(H,28,38)
InChIKeyNYOFRXHFZFXQAW-UHFFFAOYSA-N
XLogP1.49
TPSA143.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate (CID 155103029) is methyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate is COC(=O)CNC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of methyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate?
The InChIKey is NYOFRXHFZFXQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O4/c1-40-23(39)15-28-22(38)16-35-17-29-24-25(35)31-27(32-26(24)36-21-5-3-2-4-18(21)14-30-36)34-12-10-33(11-13-34)19-6-8-20(37)9-7-19/h2-9,14,17,37H,10-13,15-16H2,1H3,(H,28,38).
What are the key properties of methyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate?
methyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate has a molecular weight of 541.57 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetate is sourced from PubChem (CID 155103029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).