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

C22H30N6O2 — CID 135421348

IUPAC2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1CCO
InChIInChI=1S/C22H30N6O2/c29-15-11-18-10-4-5-12-27(18)13-6-7-14-28-16-23-19-20(28)25-22(26-21(19)30)24-17-8-2-1-3-9-17/h1-3,8-9,16,18,29H,4-7,10-15H2,(H2,24,25,26,30)
InChIKeyATXXEVMPCXMMTG-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.88
Rot. Bonds9

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

2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one (PubChem CID 135421348) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one
PubChem CID135421348
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1CCO
InChIInChI=1S/C22H30N6O2/c29-15-11-18-10-4-5-12-27(18)13-6-7-14-28-16-23-19-20(28)25-22(26-21(19)30)24-17-8-2-1-3-9-17/h1-3,8-9,16,18,29H,4-7,10-15H2,(H2,24,25,26,30)
InChIKeyATXXEVMPCXMMTG-UHFFFAOYSA-N
XLogP2.88
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-(4-Hydroxybutyl)-N2-Phenylguanine
CID 135415618
2-anilino-9-[4-(4-methoxy-1-piperidyl)butyl]-1H-purin-6-one
CID 135430194
2-anilino-9-[4-(4-hydroxy-1-piperidyl)butyl]-1H-purin-6-one
CID 135440411
2-anilino-9-[4-(3-hydroxy-1-piperidyl)butyl]-1H-purin-6-one
CID 135445195
2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one
CID 135445239
4-(2-anilino-6-oxo-1H-purin-9-yl)butanoic acid
CID 135476472
2-anilino-9-[4-(1-piperidyl)butyl]-1H-purin-6-one
CID 135476564
2-anilino-9-[4-[4-(1-piperidyl)-1-piperidyl]butyl]-1H-purin-6-one
CID 135476603
2-anilino-9-[4-(3-methoxy-1-piperidyl)butyl]-1H-purin-6-one
CID 135481016
2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one
CID 135489188
2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one
CID 135497108
2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one
CID 135497121

Frequently Asked Questions

What is the IUPAC name of 2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one?
The IUPAC name of 2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one (CID 135421348) is 2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one is O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1CCO.
What is the InChIKey of 2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one?
The InChIKey is ATXXEVMPCXMMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c29-15-11-18-10-4-5-12-27(18)13-6-7-14-28-16-23-19-20(28)25-22(26-21(19)30)24-17-8-2-1-3-9-17/h1-3,8-9,16,18,29H,4-7,10-15H2,(H2,24,25,26,30).
What are the key properties of 2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one?
2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one has a molecular weight of 410.52 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-[4-[2-(2-hydroxyethyl)piperidin-1-yl]butyl]-1H-purin-6-one is sourced from PubChem (CID 135421348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).