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

C23H22ClN7O2 — CID 110194560

IUPAC1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESNc1nc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)c2[nH]c(-c3cccc(O)c3)nc2n1
InChIInChI=1S/C23H22ClN7O2/c24-16-5-1-3-14(11-16)12-18(33)30-7-9-31(10-8-30)22-19-21(28-23(25)29-22)27-20(26-19)15-4-2-6-17(32)13-15/h1-6,11,13,32H,7-10,12H2,(H3,25,26,27,28,29)
InChIKeyKZZAJJSFESRTHO-UHFFFAOYSA-N
MW463.93 g/mol
LogP2.85
Rot. Bonds4

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

1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone (PubChem CID 110194560) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
PubChem CID110194560
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESNc1nc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)c2[nH]c(-c3cccc(O)c3)nc2n1
InChIInChI=1S/C23H22ClN7O2/c24-16-5-1-3-14(11-16)12-18(33)30-7-9-31(10-8-30)22-19-21(28-23(25)29-22)27-20(26-19)15-4-2-6-17(32)13-15/h1-6,11,13,32H,7-10,12H2,(H3,25,26,27,28,29)
InChIKeyKZZAJJSFESRTHO-UHFFFAOYSA-N
XLogP2.85
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 52.85
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-(3-chlorophenyl)ethanone?
The IUPAC name of 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone (CID 110194560) is 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone is Nc1nc(N2CCN(C(=O)Cc3cccc(Cl)c3)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-(3-chlorophenyl)ethanone?
The InChIKey is KZZAJJSFESRTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c24-16-5-1-3-14(11-16)12-18(33)30-7-9-31(10-8-30)22-19-21(28-23(25)29-22)27-20(26-19)15-4-2-6-17(32)13-15/h1-6,11,13,32H,7-10,12H2,(H3,25,26,27,28,29).
What are the key properties of 1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone has a molecular weight of 463.93 g/mol, XLogP of 2.85, 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-(3-chlorophenyl)ethanone is sourced from PubChem (CID 110194560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).