1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione

C26H33N9O4 — CID 71060346

IUPAC1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
SMILESCC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C18H23N5O2.C8H10N4O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-8,12-13,19H,9-11H2,1-3H3;4H,1-3H3
InChIKeyUHCAKWFJRKWOGD-UHFFFAOYSA-N
MW535.61 g/mol
LogP-0.37
Rot. Bonds6

About 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione

1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (PubChem CID 71060346) has the molecular formula C26H33N9O4 and a molecular weight of 535.61 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
PubChem CID71060346
Molecular FormulaC26H33N9O4
Molecular Weight535.61 g/mol
Exact Mass535.27
IUPAC Name1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
SMILESCC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C18H23N5O2.C8H10N4O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-8,12-13,19H,9-11H2,1-3H3;4H,1-3H3
InChIKeyUHCAKWFJRKWOGD-UHFFFAOYSA-N
XLogP-0.37
TPSA135.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine
CID 69404046
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride
CID 174845450
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976
1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride
CID 110176328
1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride
CID 3066594
3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione
CID 672194
1,3,7-trimethylpurine-2,6-dione
CID 131953138
1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione
CID 110175760
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175748

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (CID 71060346) is 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione is CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is UHCAKWFJRKWOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.C8H10N4O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-8,12-13,19H,9-11H2,1-3H3;4H,1-3H3.
What are the key properties of 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione?
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 535.61 g/mol, XLogP of -0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 71060346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).