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

C26H30N6O — CID 135514486

IUPAC2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1c1ccccc1
InChIInChI=1S/C26H30N6O/c33-25-23-24(29-26(30-25)28-21-13-5-2-6-14-21)32(19-27-23)18-10-9-17-31-16-8-7-15-22(31)20-11-3-1-4-12-20/h1-6,11-14,19,22H,7-10,15-18H2,(H2,28,29,30,33)
InChIKeyHNBKFHFBSZEYKX-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.87
Rot. Bonds8

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

2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one (PubChem CID 135514486) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one
PubChem CID135514486
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1c1ccccc1
InChIInChI=1S/C26H30N6O/c33-25-23-24(29-26(30-25)28-21-13-5-2-6-14-21)32(19-27-23)18-10-9-17-31-16-8-7-15-22(31)20-11-3-1-4-12-20/h1-6,11-14,19,22H,7-10,15-18H2,(H2,28,29,30,33)
InChIKeyHNBKFHFBSZEYKX-UHFFFAOYSA-N
XLogP4.87
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one?
The IUPAC name of 2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one (CID 135514486) is 2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one is O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1c1ccccc1.
What is the InChIKey of 2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one?
The InChIKey is HNBKFHFBSZEYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c33-25-23-24(29-26(30-25)28-21-13-5-2-6-14-21)32(19-27-23)18-10-9-17-31-16-8-7-15-22(31)20-11-3-1-4-12-20/h1-6,11-14,19,22H,7-10,15-18H2,(H2,28,29,30,33).
What are the key properties of 2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one?
2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one has a molecular weight of 442.57 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-[4-(2-phenylpiperidin-1-yl)butyl]-1H-purin-6-one is sourced from PubChem (CID 135514486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).