N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide

C12H16N6O — CID 137499406

IUPACN-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCn1cnc2c(N)ncnc21
InChIInChI=1S/C12H16N6O/c1-8(2)12(19)14-4-3-5-18-7-17-9-10(13)15-6-16-11(9)18/h6-7H,1,3-5H2,2H3,(H,14,19)(H2,13,15,16)
InChIKeyFLDFJHPJPKHGHW-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.49
Rot. Bonds5

About N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide

N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide (PubChem CID 137499406) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide
PubChem CID137499406
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC NameN-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCn1cnc2c(N)ncnc21
InChIInChI=1S/C12H16N6O/c1-8(2)12(19)14-4-3-5-18-7-17-9-10(13)15-6-16-11(9)18/h6-7H,1,3-5H2,2H3,(H,14,19)(H2,13,15,16)
InChIKeyFLDFJHPJPKHGHW-UHFFFAOYSA-N
XLogP0.49
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
9-nonylpurin-6-amine
CID 3816519
3-(6-aminopurin-9-yl)propane-1-sulfonic acid
CID 14056435
[3-(6-aminopurin-9-yl)propyl-dimethylsilyl]methanol
CID 10061415
N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806
9-(10-bromodecyl)purin-6-amine
CID 10831944
2-[[2-(6-aminopurin-9-yl)acetyl]amino]ethylazanium
CID 4184659
9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
CID 102169719
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide?
The IUPAC name of N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide (CID 137499406) is N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCCn1cnc2c(N)ncnc21.
What is the InChIKey of N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide?
The InChIKey is FLDFJHPJPKHGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-8(2)12(19)14-4-3-5-18-7-17-9-10(13)15-6-16-11(9)18/h6-7H,1,3-5H2,2H3,(H,14,19)(H2,13,15,16).
What are the key properties of N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide?
N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide has a molecular weight of 260.30 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 137499406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).