[4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone

C16H17N7O — CID 646253

IUPAC[4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone
SMILESNc1ncnc2nc(N3CCN(C(=O)c4ccccc4)CC3)[nH]c12
InChIInChI=1S/C16H17N7O/c17-13-12-14(19-10-18-13)21-16(20-12)23-8-6-22(7-9-23)15(24)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H3,17,18,19,20,21)
InChIKeyDWBXVUDEDOEGOA-UHFFFAOYSA-N
MW323.36 g/mol
LogP0.90
Rot. Bonds2

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

[4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 646253) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is [4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone
PubChem CID646253
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name[4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone
SMILESNc1ncnc2nc(N3CCN(C(=O)c4ccccc4)CC3)[nH]c12
InChIInChI=1S/C16H17N7O/c17-13-12-14(19-10-18-13)21-16(20-12)23-8-6-22(7-9-23)15(24)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H3,17,18,19,20,21)
InChIKeyDWBXVUDEDOEGOA-UHFFFAOYSA-N
XLogP0.90
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone (CID 646253) is [4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone is Nc1ncnc2nc(N3CCN(C(=O)c4ccccc4)CC3)[nH]c12.
What is the InChIKey of [4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is DWBXVUDEDOEGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c17-13-12-14(19-10-18-13)21-16(20-12)23-8-6-22(7-9-23)15(24)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H3,17,18,19,20,21).
What are the key properties of [4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone?
[4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 323.36 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 646253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).