2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one

C25H35N7O — CID 135476603

IUPAC2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H35N7O/c33-24-22-23(28-25(29-24)27-20-9-3-1-4-10-20)32(19-26-22)16-8-7-13-30-17-11-21(12-18-30)31-14-5-2-6-15-31/h1,3-4,9-10,19,21H,2,5-8,11-18H2,(H2,27,28,29,33)
InChIKeyJNYGGMNIHMIHGW-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.59
Rot. Bonds8

About 2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one

2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one (PubChem CID 135476603) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one
PubChem CID135476603
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC Name2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H35N7O/c33-24-22-23(28-25(29-24)27-20-9-3-1-4-10-20)32(19-26-22)16-8-7-13-30-17-11-21(12-18-30)31-14-5-2-6-15-31/h1,3-4,9-10,19,21H,2,5-8,11-18H2,(H2,27,28,29,33)
InChIKeyJNYGGMNIHMIHGW-UHFFFAOYSA-N
XLogP3.59
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one?
The IUPAC name of 2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one (CID 135476603) is 2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one is O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one?
The InChIKey is JNYGGMNIHMIHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c33-24-22-23(28-25(29-24)27-20-9-3-1-4-10-20)32(19-26-22)16-8-7-13-30-17-11-21(12-18-30)31-14-5-2-6-15-31/h1,3-4,9-10,19,21H,2,5-8,11-18H2,(H2,27,28,29,33).
What are the key properties of 2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one?
2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one has a molecular weight of 449.60 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-1H-purin-6-one is sourced from PubChem (CID 135476603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).