1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione

C15H19N5O2 — CID 145163487

IUPAC1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(C#CCN3CCCC3)n2C)n(C)c1=O
InChIInChI=1S/C15H19N5O2/c1-17-11(7-6-10-20-8-4-5-9-20)16-13-12(17)14(21)19(3)15(22)18(13)2/h4-5,8-10H2,1-3H3
InChIKeyVDHAJPXSJFQCDC-UHFFFAOYSA-N
MW301.35 g/mol
LogP-0.58
Rot. Bonds1

About 1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione

1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione (PubChem CID 145163487) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione
PubChem CID145163487
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(C#CCN3CCCC3)n2C)n(C)c1=O
InChIInChI=1S/C15H19N5O2/c1-17-11(7-6-10-20-8-4-5-9-20)16-13-12(17)14(21)19(3)15(22)18(13)2/h4-5,8-10H2,1-3H3
InChIKeyVDHAJPXSJFQCDC-UHFFFAOYSA-N
XLogP-0.58
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 16812231
N,1-dimethyl-5-(methylamino)-2-(3-pyrrolidin-1-ylprop-1-ynyl)imidazole-4-carboxamide
CID 122595900
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
7-(3-aminopropyl)-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 20846594
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6950434
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione
CID 22029437
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione
CID 57498953
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione (CID 145163487) is 1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione is Cn1c(=O)c2c(nc(C#CCN3CCCC3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione?
The InChIKey is VDHAJPXSJFQCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-17-11(7-6-10-20-8-4-5-9-20)16-13-12(17)14(21)19(3)15(22)18(13)2/h4-5,8-10H2,1-3H3.
What are the key properties of 1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione?
1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione has a molecular weight of 301.35 g/mol, XLogP of -0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione is sourced from PubChem (CID 145163487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).