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

C23H24N8O — CID 110172291

IUPAC1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone
SMILESNc1ccc(-c2nc3nc(N)nc(N4CCN(C(=O)Cc5ccccc5)CC4)c3[nH]2)cc1
InChIInChI=1S/C23H24N8O/c24-17-8-6-16(7-9-17)20-26-19-21(27-20)28-23(25)29-22(19)31-12-10-30(11-13-31)18(32)14-15-4-2-1-3-5-15/h1-9H,10-14,24H2,(H3,25,26,27,28,29)
InChIKeyIKABMCMKRXQIPL-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.08
Rot. Bonds4

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

1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 110172291) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone
PubChem CID110172291
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone
SMILESNc1ccc(-c2nc3nc(N)nc(N4CCN(C(=O)Cc5ccccc5)CC4)c3[nH]2)cc1
InChIInChI=1S/C23H24N8O/c24-17-8-6-16(7-9-17)20-26-19-21(27-20)28-23(25)29-22(19)31-12-10-30(11-13-31)18(32)14-15-4-2-1-3-5-15/h1-9H,10-14,24H2,(H3,25,26,27,28,29)
InChIKeyIKABMCMKRXQIPL-UHFFFAOYSA-N
XLogP2.08
TPSA130.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone (CID 110172291) is 1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone is Nc1ccc(-c2nc3nc(N)nc(N4CCN(C(=O)Cc5ccccc5)CC4)c3[nH]2)cc1.
What is the InChIKey of 1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is IKABMCMKRXQIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O/c24-17-8-6-16(7-9-17)20-26-19-21(27-20)28-23(25)29-22(19)31-12-10-30(11-13-31)18(32)14-15-4-2-1-3-5-15/h1-9H,10-14,24H2,(H3,25,26,27,28,29).
What are the key properties of 1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone?
1-[4-[2-amino-8-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 428.50 g/mol, XLogP of 2.08, 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-(4-aminophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 110172291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).