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

C26H27N9O2 — CID 155102950

IUPACN-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]acetamide
SMILESCC(=O)NCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H27N9O2/c1-18(36)27-10-11-34-17-28-23-24(34)30-26(31-25(23)35-22-5-3-2-4-19(22)16-29-35)33-14-12-32(13-15-33)20-6-8-21(37)9-7-20/h2-9,16-17,37H,10-15H2,1H3,(H,27,36)
InChIKeyRDWISXINJPJWBY-UHFFFAOYSA-N
MW497.56 g/mol
LogP2.33
Rot. Bonds6

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

N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]acetamide (PubChem CID 155102950) has the molecular formula C26H27N9O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]acetamide
PubChem CID155102950
Molecular FormulaC26H27N9O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC NameN-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]acetamide
SMILESCC(=O)NCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H27N9O2/c1-18(36)27-10-11-34-17-28-23-24(34)30-26(31-25(23)35-22-5-3-2-4-19(22)16-29-35)33-14-12-32(13-15-33)20-6-8-21(37)9-7-20/h2-9,16-17,37H,10-15H2,1H3,(H,27,36)
InChIKeyRDWISXINJPJWBY-UHFFFAOYSA-N
XLogP2.33
TPSA117.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]acetamide (CID 155102950) is N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]acetamide is CC(=O)NCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]acetamide?
The InChIKey is RDWISXINJPJWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O2/c1-18(36)27-10-11-34-17-28-23-24(34)30-26(31-25(23)35-22-5-3-2-4-19(22)16-29-35)33-14-12-32(13-15-33)20-6-8-21(37)9-7-20/h2-9,16-17,37H,10-15H2,1H3,(H,27,36).
What are the key properties of N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]acetamide?
N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]acetamide has a molecular weight of 497.56 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]acetamide is sourced from PubChem (CID 155102950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).