2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone

C22H27N7O3 — CID 25256460

IUPAC2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C22H27N7O3/c1-26-5-7-27(8-6-26)18(31)14-29-15-23-20-19(16-3-2-4-17(30)13-16)24-22(25-21(20)29)28-9-11-32-12-10-28/h2-4,13,15,30H,5-12,14H2,1H3
InChIKeyPZWATXHPKDBEFY-UHFFFAOYSA-N
MW437.50 g/mol
LogP0.81
Rot. Bonds4

About 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 25256460) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID25256460
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C22H27N7O3/c1-26-5-7-27(8-6-26)18(31)14-29-15-23-20-19(16-3-2-4-17(30)13-16)24-22(25-21(20)29)28-9-11-32-12-10-28/h2-4,13,15,30H,5-12,14H2,1H3
InChIKeyPZWATXHPKDBEFY-UHFFFAOYSA-N
XLogP0.81
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 25256460) is 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is PZWATXHPKDBEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-26-5-7-27(8-6-26)18(31)14-29-15-23-20-19(16-3-2-4-17(30)13-16)24-22(25-21(20)29)28-9-11-32-12-10-28/h2-4,13,15,30H,5-12,14H2,1H3.
What are the key properties of 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 437.50 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 25256460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).