9-(3-methylbut-2-enyl)purine-6-carboxamide

C11H13N5O — CID 10105292

IUPAC9-(3-methylbut-2-enyl)purine-6-carboxamide
SMILESCC(C)=CCn1cnc2c(C(N)=O)ncnc21
InChIInChI=1S/C11H13N5O/c1-7(2)3-4-16-6-15-9-8(10(12)17)13-5-14-11(9)16/h3,5-6H,4H2,1-2H3,(H2,12,17)
InChIKeyNPLISQLGLJLPAB-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.89
Rot. Bonds3

About 9-(3-methylbut-2-enyl)purine-6-carboxamide

9-(3-methylbut-2-enyl)purine-6-carboxamide (PubChem CID 10105292) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 9-(3-methylbut-2-enyl)purine-6-carboxamide.

Molecular Properties

Compound Name9-(3-methylbut-2-enyl)purine-6-carboxamide
PubChem CID10105292
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name9-(3-methylbut-2-enyl)purine-6-carboxamide
SMILESCC(C)=CCn1cnc2c(C(N)=O)ncnc21
InChIInChI=1S/C11H13N5O/c1-7(2)3-4-16-6-15-9-8(10(12)17)13-5-14-11(9)16/h3,5-6H,4H2,1-2H3,(H2,12,17)
InChIKeyNPLISQLGLJLPAB-UHFFFAOYSA-N
XLogP0.89
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one
CID 71531295
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
9-[(E)-4-chlorobut-2-enyl]purin-6-amine
CID 14408818
1-(9-ethylpurin-6-yl)propan-2-one
CID 24973615
3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one
CID 10491516
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 15956342
9-(4-aminobut-2-enyl)purin-6-amine
CID 73233001
5-amino-1-[(E)-3-methyl-4-[(2-methylpropan-2-yl)oxy]but-2-enyl]imidazole-4-carboxamide
CID 6340817
9-(2-methoxyiminoethyl)purin-6-amine
CID 173359043
[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880418

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylbut-2-enyl)purine-6-carboxamide?
The IUPAC name of 9-(3-methylbut-2-enyl)purine-6-carboxamide (CID 10105292) is 9-(3-methylbut-2-enyl)purine-6-carboxamide.
What is the SMILES notation for 9-(3-methylbut-2-enyl)purine-6-carboxamide?
The canonical SMILES for 9-(3-methylbut-2-enyl)purine-6-carboxamide is CC(C)=CCn1cnc2c(C(N)=O)ncnc21.
What is the InChIKey of 9-(3-methylbut-2-enyl)purine-6-carboxamide?
The InChIKey is NPLISQLGLJLPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-7(2)3-4-16-6-15-9-8(10(12)17)13-5-14-11(9)16/h3,5-6H,4H2,1-2H3,(H2,12,17).
What are the key properties of 9-(3-methylbut-2-enyl)purine-6-carboxamide?
9-(3-methylbut-2-enyl)purine-6-carboxamide has a molecular weight of 231.26 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylbut-2-enyl)purine-6-carboxamide is sourced from PubChem (CID 10105292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).