2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione

C20H24N6O3S — CID 3653163

IUPAC2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(-c4cccs4)cn23)n(C)c1=O
InChIInChI=1S/C20H24N6O3S/c1-22-17-16(18(27)23(2)20(22)28)26-13-14(15-5-3-12-30-15)25(19(26)21-17)7-4-6-24-8-10-29-11-9-24/h3,5,12-13H,4,6-11H2,1-2H3
InChIKeyDKVMXPXNOFFNOQ-UHFFFAOYSA-N
MW428.52 g/mol
LogP1.14
Rot. Bonds5

About 2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione

2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3653163) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3653163
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(-c4cccs4)cn23)n(C)c1=O
InChIInChI=1S/C20H24N6O3S/c1-22-17-16(18(27)23(2)20(22)28)26-13-14(15-5-3-12-30-15)25(19(26)21-17)7-4-6-24-8-10-29-11-9-24/h3,5,12-13H,4,6-11H2,1-2H3
InChIKeyDKVMXPXNOFFNOQ-UHFFFAOYSA-N
XLogP1.14
TPSA78.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione (CID 3653163) is 2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(-c4cccs4)cn23)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is DKVMXPXNOFFNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-22-17-16(18(27)23(2)20(22)28)26-13-14(15-5-3-12-30-15)25(19(26)21-17)7-4-6-24-8-10-29-11-9-24/h3,5,12-13H,4,6-11H2,1-2H3.
What are the key properties of 2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione?
2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 428.52 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3653163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).