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

C23H21ClFN7O — CID 110194555

IUPAC1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESNc1nc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)c2[nH]c(-c3ccc(F)cc3)nc2n1
InChIInChI=1S/C23H21ClFN7O/c24-16-3-1-2-14(12-16)13-18(33)31-8-10-32(11-9-31)22-19-21(29-23(26)30-22)28-20(27-19)15-4-6-17(25)7-5-15/h1-7,12H,8-11,13H2,(H3,26,27,28,29,30)
InChIKeyVBFULKILTAUOTG-UHFFFAOYSA-N
MW465.92 g/mol
LogP3.29
Rot. Bonds4

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

1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone (PubChem CID 110194555) has the molecular formula C23H21ClFN7O and a molecular weight of 465.92 g/mol. Its IUPAC name is 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
PubChem CID110194555
Molecular FormulaC23H21ClFN7O
Molecular Weight465.92 g/mol
Exact Mass465.15
IUPAC Name1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESNc1nc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)c2[nH]c(-c3ccc(F)cc3)nc2n1
InChIInChI=1S/C23H21ClFN7O/c24-16-3-1-2-14(12-16)13-18(33)31-8-10-32(11-9-31)22-19-21(29-23(26)30-22)28-20(27-19)15-4-6-17(25)7-5-15/h1-7,12H,8-11,13H2,(H3,26,27,28,29,30)
InChIKeyVBFULKILTAUOTG-UHFFFAOYSA-N
XLogP3.29
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110194560
1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone
CID 110172291
1-[4-[2-amino-8-(3-hydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone
CID 110172289
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-(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-(3-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
CID 133324787
5-chloro-6-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]pyridine-3-carboxamide
CID 133324791
4-[2-(3-chlorophenyl)acetyl]piperazine-1-sulfonamide
CID 62505497
2-(3-chlorophenyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110818175
5-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-1H-pyridin-2-one
CID 110735981
1-[4-(7-chloro-2-phenylquinazolin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 24720193
1-[2-(3-chlorophenyl)acetyl]piperidine-4-carboxamide
CID 95211420

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The IUPAC name of 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone (CID 110194555) is 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone is Nc1nc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)c2[nH]c(-c3ccc(F)cc3)nc2n1.
What is the InChIKey of 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The InChIKey is VBFULKILTAUOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O/c24-16-3-1-2-14(12-16)13-18(33)31-8-10-32(11-9-31)22-19-21(29-23(26)30-22)28-20(27-19)15-4-6-17(25)7-5-15/h1-7,12H,8-11,13H2,(H3,26,27,28,29,30).
What are the key properties of 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone has a molecular weight of 465.92 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 110194555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).