7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione

C15H19N5O3 — CID 87711228

IUPAC7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(ncn2C)n(CCN2CCOCC2)c1=O
InChIInChI=1S/C15H19N5O3/c1-3-4-20-14(21)12-13(16-11-17(12)2)19(15(20)22)6-5-18-7-9-23-10-8-18/h1,11H,4-10H2,2H3
InChIKeyATGGCYYCFKWTDX-UHFFFAOYSA-N
MW317.35 g/mol
LogP-1.14
Rot. Bonds4

About 7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione

7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione (PubChem CID 87711228) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione
PubChem CID87711228
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(ncn2C)n(CCN2CCOCC2)c1=O
InChIInChI=1S/C15H19N5O3/c1-3-4-20-14(21)12-13(16-11-17(12)2)19(15(20)22)6-5-18-7-9-23-10-8-18/h1,11H,4-10H2,2H3
InChIKeyATGGCYYCFKWTDX-UHFFFAOYSA-N
XLogP-1.14
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione with MolForge

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(4-morpholin-4-ylbutyl)acetamide
CID 55848555
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
CID 14416834
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 29324156
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione
CID 82466206
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
4-methyl-2-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one
CID 115773650
methyl 2-[(2R)-4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]morpholin-2-yl]acetate
CID 96529359
3,7-dimethyl-1-[3-(2-methylpiperidin-1-yl)propyl]purine-2,6-dione
CID 56810324
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione (CID 87711228) is 7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(ncn2C)n(CCN2CCOCC2)c1=O.
What is the InChIKey of 7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is ATGGCYYCFKWTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-3-4-20-14(21)12-13(16-11-17(12)2)19(15(20)22)6-5-18-7-9-23-10-8-18/h1,11H,4-10H2,2H3.
What are the key properties of 7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione?
7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 317.35 g/mol, XLogP of -1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(2-morpholin-4-ylethyl)-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 87711228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).