methyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate

C26H27N7O3 — CID 155102730

IUPACmethyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
SMILESCOC(=O)Cn1cnc2c(N3CCc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H27N7O3/c1-36-22(35)16-32-17-27-23-24(32)28-26(29-25(23)33-11-10-18-4-2-3-5-21(18)33)31-14-12-30(13-15-31)19-6-8-20(34)9-7-19/h2-9,17,34H,10-16H2,1H3
InChIKeyNTXGLZWZOHMDRZ-UHFFFAOYSA-N
MW485.55 g/mol
LogP2.73
Rot. Bonds5

About methyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate

methyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate (PubChem CID 155102730) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is methyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
PubChem CID155102730
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Namemethyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
SMILESCOC(=O)Cn1cnc2c(N3CCc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H27N7O3/c1-36-22(35)16-32-17-27-23-24(32)28-26(29-25(23)33-11-10-18-4-2-3-5-21(18)33)31-14-12-30(13-15-31)19-6-8-20(34)9-7-19/h2-9,17,34H,10-16H2,1H3
InChIKeyNTXGLZWZOHMDRZ-UHFFFAOYSA-N
XLogP2.73
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate with MolForge

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Related Compounds

3-(9-((1-benzylpiperidin-4-yl)methyl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070553
3-(9-(1-benzylpiperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070554
2,6-Difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol
CID 164611094
4-[4-[(2-Phenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]phenol
CID 9292383
4-(16-Methyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaen-4-yl)phenol chloride
CID 168293812
4-[6-(Methylamino)-2-(2-phenylethynyl)purin-9-yl]phenol
CID 177655067
4-{2-[6-(Morpholin-4-yl)pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-3-yl}phenol
CID 86270378
9-benzyl-N-(4-methoxyphenyl)-2-morpholino-9H-purin-6-amine
CID 16071691
2-[[2-(2-Hydroxyphenyl)-4-(4-methylpiperazin-1-yl)imidazo[4,5-c]pyridin-1-yl]methyl]phenol
CID 145955961
US10189840, Example 35
CID 122551697
2-[[9-(4-Methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid
CID 392374
(2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenyl-propanoic acid
CID 15817266

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The IUPAC name of methyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate (CID 155102730) is methyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate.
What is the SMILES notation for methyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The canonical SMILES for methyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate is COC(=O)Cn1cnc2c(N3CCc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of methyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The InChIKey is NTXGLZWZOHMDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-36-22(35)16-32-17-27-23-24(32)28-26(29-25(23)33-11-10-18-4-2-3-5-21(18)33)31-14-12-30(13-15-31)19-6-8-20(34)9-7-19/h2-9,17,34H,10-16H2,1H3.
What are the key properties of methyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
methyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate has a molecular weight of 485.55 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(2,3-dihydroindol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate is sourced from PubChem (CID 155102730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).