2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one

C20H26N6O — CID 135476564

IUPAC2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1
InChIInChI=1S/C20H26N6O/c27-19-17-18(23-20(24-19)22-16-9-3-1-4-10-16)26(15-21-17)14-8-7-13-25-11-5-2-6-12-25/h1,3-4,9-10,15H,2,5-8,11-14H2,(H2,22,23,24,27)
InChIKeyMKEDFVCNAXDUFH-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.13
Rot. Bonds7

About 2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one

2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one (PubChem CID 135476564) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one
PubChem CID135476564
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1
InChIInChI=1S/C20H26N6O/c27-19-17-18(23-20(24-19)22-16-9-3-1-4-10-16)26(15-21-17)14-8-7-13-25-11-5-2-6-12-25/h1,3-4,9-10,15H,2,5-8,11-14H2,(H2,22,23,24,27)
InChIKeyMKEDFVCNAXDUFH-UHFFFAOYSA-N
XLogP3.13
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.13
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-piperidin-1-ylbutyl)-1H-purin-6-one?
The IUPAC name of 2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one (CID 135476564) is 2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one is O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1.
What is the InChIKey of 2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one?
The InChIKey is MKEDFVCNAXDUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c27-19-17-18(23-20(24-19)22-16-9-3-1-4-10-16)26(15-21-17)14-8-7-13-25-11-5-2-6-12-25/h1,3-4,9-10,15H,2,5-8,11-14H2,(H2,22,23,24,27).
What are the key properties of 2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one?
2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one has a molecular weight of 366.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-(4-piperidin-1-ylbutyl)-1H-purin-6-one is sourced from PubChem (CID 135476564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).