1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

C20H24ClN7O2 — CID 56942785

IUPAC1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESCCCc1nc2nc(N)nc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)c2[nH]1
InChIInChI=1S/C20H24ClN7O2/c1-2-3-15-23-17-18(24-15)25-20(22)26-19(17)28-10-8-27(9-11-28)16(29)12-30-14-6-4-13(21)5-7-14/h4-7H,2-3,8-12H2,1H3,(H3,22,23,24,25,26)
InChIKeyHYVRVCOMRAOJDK-UHFFFAOYSA-N
MW429.91 g/mol
LogP2.27
Rot. Bonds6

About 1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 56942785) has the molecular formula C20H24ClN7O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID56942785
Molecular FormulaC20H24ClN7O2
Molecular Weight429.91 g/mol
Exact Mass429.17
IUPAC Name1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESCCCc1nc2nc(N)nc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)c2[nH]1
InChIInChI=1S/C20H24ClN7O2/c1-2-3-15-23-17-18(24-15)25-20(22)26-19(17)28-10-8-27(9-11-28)16(29)12-30-14-6-4-13(21)5-7-14/h4-7H,2-3,8-12H2,1H3,(H3,22,23,24,25,26)
InChIKeyHYVRVCOMRAOJDK-UHFFFAOYSA-N
XLogP2.27
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 56942784
1-[4-(2-amino-8-thiophen-2-yl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 66802089
1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110194588
1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
CID 87278564
2-(4-chlorophenoxy)-1-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 42799579
1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46916759
1-[4-[2-amino-6-(3-ethoxy-4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647922
1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 110194580
1-[4-(5-amino-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 66758816
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]ethanone
CID 110643390
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-1-propylquinoxalin-2-one
CID 53001361

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 56942785) is 1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is CCCc1nc2nc(N)nc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)c2[nH]1.
What is the InChIKey of 1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is HYVRVCOMRAOJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O2/c1-2-3-15-23-17-18(24-15)25-20(22)26-19(17)28-10-8-27(9-11-28)16(29)12-30-14-6-4-13(21)5-7-14/h4-7H,2-3,8-12H2,1H3,(H3,22,23,24,25,26).
What are the key properties of 1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 429.91 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 56942785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).