1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone

C23H23N7O2 — CID 110172289

IUPAC1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone
SMILESNc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c2[nH]c(-c3cccc(O)c3)nc2n1
InChIInChI=1S/C23H23N7O2/c24-23-27-21-19(25-20(26-21)16-7-4-8-17(31)14-16)22(28-23)30-11-9-29(10-12-30)18(32)13-15-5-2-1-3-6-15/h1-8,14,31H,9-13H2,(H3,24,25,26,27,28)
InChIKeyJIOSQDXATRUEBD-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.20
Rot. Bonds4

About 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone

1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 110172289) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone
PubChem CID110172289
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone
SMILESNc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c2[nH]c(-c3cccc(O)c3)nc2n1
InChIInChI=1S/C23H23N7O2/c24-23-27-21-19(25-20(26-21)16-7-4-8-17(31)14-16)22(28-23)30-11-9-29(10-12-30)18(32)13-15-5-2-1-3-6-15/h1-8,14,31H,9-13H2,(H3,24,25,26,27,28)
InChIKeyJIOSQDXATRUEBD-UHFFFAOYSA-N
XLogP2.20
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone (CID 110172289) is 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone is Nc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c2[nH]c(-c3cccc(O)c3)nc2n1.
What is the InChIKey of 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is JIOSQDXATRUEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c24-23-27-21-19(25-20(26-21)16-7-4-8-17(31)14-16)22(28-23)30-11-9-29(10-12-30)18(32)13-15-5-2-1-3-6-15/h1-8,14,31H,9-13H2,(H3,24,25,26,27,28).
What are the key properties of 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone?
1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 429.48 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 110172289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).