N-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide

C26H27N9O4S — CID 155102957

IUPACN-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide
SMILESCCS(=O)(=O)NC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H27N9O4S/c1-2-40(38,39)31-22(37)16-34-17-27-23-24(34)29-26(30-25(23)35-21-6-4-3-5-18(21)15-28-35)33-13-11-32(12-14-33)19-7-9-20(36)10-8-19/h3-10,15,17,36H,2,11-14,16H2,1H3,(H,31,37)
InChIKeyJXLBSRXTOHKAAB-UHFFFAOYSA-N
MW561.63 g/mol
LogP1.66
Rot. Bonds7

About N-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide

N-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide (PubChem CID 155102957) has the molecular formula C26H27N9O4S and a molecular weight of 561.63 g/mol. Its IUPAC name is N-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide.

Molecular Properties

Compound NameN-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide
PubChem CID155102957
Molecular FormulaC26H27N9O4S
Molecular Weight561.63 g/mol
Exact Mass561.19
IUPAC NameN-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide
SMILESCCS(=O)(=O)NC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H27N9O4S/c1-2-40(38,39)31-22(37)16-34-17-27-23-24(34)29-26(30-25(23)35-21-6-4-3-5-18(21)15-28-35)33-13-11-32(12-14-33)19-7-9-20(36)10-8-19/h3-10,15,17,36H,2,11-14,16H2,1H3,(H,31,37)
InChIKeyJXLBSRXTOHKAAB-UHFFFAOYSA-N
XLogP1.66
TPSA151.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide?
The IUPAC name of N-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide (CID 155102957) is N-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide.
What is the SMILES notation for N-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide?
The canonical SMILES for N-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide is CCS(=O)(=O)NC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of N-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide?
The InChIKey is JXLBSRXTOHKAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O4S/c1-2-40(38,39)31-22(37)16-34-17-27-23-24(34)29-26(30-25(23)35-21-6-4-3-5-18(21)15-28-35)33-13-11-32(12-14-33)19-7-9-20(36)10-8-19/h3-10,15,17,36H,2,11-14,16H2,1H3,(H,31,37).
What are the key properties of N-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide?
N-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide has a molecular weight of 561.63 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylsulfonyl-2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetamide is sourced from PubChem (CID 155102957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).