6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione

C25H32N6O4 — CID 82018639

IUPAC6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCCN5CCCC5)c(=O)n(C)c4nc23)c(OC)c1
InChIInChI=1S/C25H32N6O4/c1-16-17(2)31-21-22(26-24(31)30(16)19-10-9-18(34-4)15-20(19)35-5)27(3)25(33)29(23(21)32)14-8-13-28-11-6-7-12-28/h9-10,15H,6-8,11-14H2,1-5H3
InChIKeyZLNQCHBSUBJEJN-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.26
Rot. Bonds7

About 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione

6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 82018639) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID82018639
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Name6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCCN5CCCC5)c(=O)n(C)c4nc23)c(OC)c1
InChIInChI=1S/C25H32N6O4/c1-16-17(2)31-21-22(26-24(31)30(16)19-10-9-18(34-4)15-20(19)35-5)27(3)25(33)29(23(21)32)14-8-13-28-11-6-7-12-28/h9-10,15H,6-8,11-14H2,1-5H3
InChIKeyZLNQCHBSUBJEJN-UHFFFAOYSA-N
XLogP2.26
TPSA87.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione (CID 82018639) is 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione is COc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCCN5CCCC5)c(=O)n(C)c4nc23)c(OC)c1.
What is the InChIKey of 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is ZLNQCHBSUBJEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-16-17(2)31-21-22(26-24(31)30(16)19-10-9-18(34-4)15-20(19)35-5)27(3)25(33)29(23(21)32)14-8-13-28-11-6-7-12-28/h9-10,15H,6-8,11-14H2,1-5H3.
What are the key properties of 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione?
6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 480.57 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-(3-pyrrolidin-1-ylpropyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 82018639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).