methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate

C28H37N7O3 — CID 23761689

IUPACmethyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate
SMILESCOC(=O)Cn1cnc2c(NCCc3ccccc3)nc(N3CCN(C(=O)CCC4CCCC4)CC3)nc21
InChIInChI=1S/C28H37N7O3/c1-38-24(37)19-35-20-30-25-26(29-14-13-22-7-3-2-4-8-22)31-28(32-27(25)35)34-17-15-33(16-18-34)23(36)12-11-21-9-5-6-10-21/h2-4,7-8,20-21H,5-6,9-19H2,1H3,(H,29,31,32)
InChIKeyKSXPQACVFRPHIE-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.27
Rot. Bonds10

About methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate

methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate (PubChem CID 23761689) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate
PubChem CID23761689
Molecular FormulaC28H37N7O3
Molecular Weight519.65 g/mol
Exact Mass519.30
IUPAC Namemethyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate
SMILESCOC(=O)Cn1cnc2c(NCCc3ccccc3)nc(N3CCN(C(=O)CCC4CCCC4)CC3)nc21
InChIInChI=1S/C28H37N7O3/c1-38-24(37)19-35-20-30-25-26(29-14-13-22-7-3-2-4-8-22)31-28(32-27(25)35)34-17-15-33(16-18-34)23(36)12-11-21-9-5-6-10-21/h2-4,7-8,20-21H,5-6,9-19H2,1H3,(H,29,31,32)
InChIKeyKSXPQACVFRPHIE-UHFFFAOYSA-N
XLogP3.27
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate with MolForge

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Related Compounds

methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117079092
[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 23907939
3-cyclohexyl-1-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
CID 55916326
3-(2-phenylethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109024262
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 4984029
3-cyclopentyl-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 121031730
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 3384769
1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 23908815
ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
CID 67123115
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
3-cyclopentyl-1-[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 46082207

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate (CID 23761689) is methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate is COC(=O)Cn1cnc2c(NCCc3ccccc3)nc(N3CCN(C(=O)CCC4CCCC4)CC3)nc21.
What is the InChIKey of methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate?
The InChIKey is KSXPQACVFRPHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-38-24(37)19-35-20-30-25-26(29-14-13-22-7-3-2-4-8-22)31-28(32-27(25)35)34-17-15-33(16-18-34)23(36)12-11-21-9-5-6-10-21/h2-4,7-8,20-21H,5-6,9-19H2,1H3,(H,29,31,32).
What are the key properties of methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate?
methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate has a molecular weight of 519.65 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-6-(2-phenylethylamino)purin-9-yl]acetate is sourced from PubChem (CID 23761689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).