2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide

C16H24N6O — CID 154793598

IUPAC2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide
SMILESC=CC(C)C(C)C(=O)NCCCN(C)c1ncnc2nc[nH]c12
InChIInChI=1S/C16H24N6O/c1-5-11(2)12(3)16(23)17-7-6-8-22(4)15-13-14(19-9-18-13)20-10-21-15/h5,9-12H,1,6-8H2,2-4H3,(H,17,23)(H,18,19,20,21)
InChIKeyCGWNGFCAHKVAMK-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.75
Rot. Bonds8

About 2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide

2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide (PubChem CID 154793598) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is 2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide.

Molecular Properties

Compound Name2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide
PubChem CID154793598
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide
SMILESC=CC(C)C(C)C(=O)NCCCN(C)c1ncnc2nc[nH]c12
InChIInChI=1S/C16H24N6O/c1-5-11(2)12(3)16(23)17-7-6-8-22(4)15-13-14(19-9-18-13)20-10-21-15/h5,9-12H,1,6-8H2,2-4H3,(H,17,23)(H,18,19,20,21)
InChIKeyCGWNGFCAHKVAMK-UHFFFAOYSA-N
XLogP1.75
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide?
The IUPAC name of 2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide (CID 154793598) is 2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide.
What is the SMILES notation for 2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide?
The canonical SMILES for 2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide is C=CC(C)C(C)C(=O)NCCCN(C)c1ncnc2nc[nH]c12.
What is the InChIKey of 2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide?
The InChIKey is CGWNGFCAHKVAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O/c1-5-11(2)12(3)16(23)17-7-6-8-22(4)15-13-14(19-9-18-13)20-10-21-15/h5,9-12H,1,6-8H2,2-4H3,(H,17,23)(H,18,19,20,21).
What are the key properties of 2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide?
2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide has a molecular weight of 316.41 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide is sourced from PubChem (CID 154793598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).