2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one

C21H28N6O2 — CID 135481016

IUPAC2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one
SMILESCOC1CCCN(CCCCn2cnc3c(=O)[nH]c(Nc4ccccc4)nc32)C1
InChIInChI=1S/C21H28N6O2/c1-29-17-10-7-12-26(14-17)11-5-6-13-27-15-22-18-19(27)24-21(25-20(18)28)23-16-8-3-2-4-9-16/h2-4,8-9,15,17H,5-7,10-14H2,1H3,(H2,23,24,25,28)
InChIKeyHDYMZDLRTYUGIJ-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.75
Rot. Bonds8

About 2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one

2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one (PubChem CID 135481016) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one
PubChem CID135481016
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one
SMILESCOC1CCCN(CCCCn2cnc3c(=O)[nH]c(Nc4ccccc4)nc32)C1
InChIInChI=1S/C21H28N6O2/c1-29-17-10-7-12-26(14-17)11-5-6-13-27-15-22-18-19(27)24-21(25-20(18)28)23-16-8-3-2-4-9-16/h2-4,8-9,15,17H,5-7,10-14H2,1H3,(H2,23,24,25,28)
InChIKeyHDYMZDLRTYUGIJ-UHFFFAOYSA-N
XLogP2.75
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one?
The IUPAC name of 2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one (CID 135481016) is 2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one is COC1CCCN(CCCCn2cnc3c(=O)[nH]c(Nc4ccccc4)nc32)C1.
What is the InChIKey of 2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one?
The InChIKey is HDYMZDLRTYUGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-29-17-10-7-12-26(14-17)11-5-6-13-27-15-22-18-19(27)24-21(25-20(18)28)23-16-8-3-2-4-9-16/h2-4,8-9,15,17H,5-7,10-14H2,1H3,(H2,23,24,25,28).
What are the key properties of 2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one?
2-anilino-9-[4-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one has a molecular weight of 396.50 g/mol, XLogP of 2.75, 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-(3-methoxypiperidin-1-yl)butyl]-1H-purin-6-one is sourced from PubChem (CID 135481016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).