2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one

C11H13N5O — CID 136682612

IUPAC2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one
SMILESNc1nc2c(ncn2C2C=CCCC2)c(=O)[nH]1
InChIInChI=1S/C11H13N5O/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H3,12,14,15,17)
InChIKeyJAIAOHBHLGGNDU-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.98
Rot. Bonds1

About 2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one

2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one (PubChem CID 136682612) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one
PubChem CID136682612
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one
SMILESNc1nc2c(ncn2C2C=CCCC2)c(=O)[nH]1
InChIInChI=1S/C11H13N5O/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H3,12,14,15,17)
InChIKeyJAIAOHBHLGGNDU-UHFFFAOYSA-N
XLogP0.98
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-9-cyclohex-2-en-1-yl-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

Related Compounds

2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135442248
2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135976849
2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 136675494
2-amino-9-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1H-purin-6-one
CID 135610882
2-amino-9-[3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 137138622
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135547095
2-amino-9-[5-(1,2-dihydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 139569790

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one?
The IUPAC name of 2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one (CID 136682612) is 2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one is Nc1nc2c(ncn2C2C=CCCC2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one?
The InChIKey is JAIAOHBHLGGNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H3,12,14,15,17).
What are the key properties of 2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one?
2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one has a molecular weight of 231.26 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one is sourced from PubChem (CID 136682612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).