2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione

C25H30N6O4 — CID 40908099

IUPAC2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(C[C@H]4CCCO4)c(-c4ccc(NC[C@@H]5CCCO5)cc4)cn23)n(C)c1=O
InChIInChI=1S/C25H30N6O4/c1-28-22-21(23(32)29(2)25(28)33)31-15-20(30(24(31)27-22)14-19-6-4-12-35-19)16-7-9-17(10-8-16)26-13-18-5-3-11-34-18/h7-10,15,18-19,26H,3-6,11-14H2,1-2H3/t18-,19+/m0/s1
InChIKeyCDZBQMCNFIHXDK-RBUKOAKNSA-N
MW478.55 g/mol
LogP2.12
Rot. Bonds6

About 2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione

2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 40908099) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID40908099
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(C[C@H]4CCCO4)c(-c4ccc(NC[C@@H]5CCCO5)cc4)cn23)n(C)c1=O
InChIInChI=1S/C25H30N6O4/c1-28-22-21(23(32)29(2)25(28)33)31-15-20(30(24(31)27-22)14-19-6-4-12-35-19)16-7-9-17(10-8-16)26-13-18-5-3-11-34-18/h7-10,15,18-19,26H,3-6,11-14H2,1-2H3/t18-,19+/m0/s1
InChIKeyCDZBQMCNFIHXDK-RBUKOAKNSA-N
XLogP2.12
TPSA96.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

7-(2,4-dichlorophenyl)-2,4-dimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 40937513
2,4-dimethyl-6-(2-morpholin-4-ylethyl)-7-[4-(2-morpholin-4-ylethylamino)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 4035502
4,7-dimethyl-2-(naphthalen-1-ylmethyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 41006088
2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]purino[7,8-a]imidazole-1,3-dione
CID 17497963
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione
CID 1077752
6-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3162690
ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate
CID 16615225
6-[2-(dimethylamino)ethyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 91901205
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 40962957
6-[2-(1-adamantyl)ethyl]-7-(4-bromophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3343126
1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-(oxolan-2-ylmethylamino)purine-2,6-dione
CID 4889302
1,3-dimethyl-7-[(4-nitrophenyl)methyl]-8-[[(2S)-oxolan-2-yl]methylamino]purine-2,6-dione
CID 41065506

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione (CID 40908099) is 2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(C[C@H]4CCCO4)c(-c4ccc(NC[C@@H]5CCCO5)cc4)cn23)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is CDZBQMCNFIHXDK-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-28-22-21(23(32)29(2)25(28)33)31-15-20(30(24(31)27-22)14-19-6-4-12-35-19)16-7-9-17(10-8-16)26-13-18-5-3-11-34-18/h7-10,15,18-19,26H,3-6,11-14H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of 2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione?
2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 478.55 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[[(2R)-oxolan-2-yl]methyl]-7-[4-[[(2S)-oxolan-2-yl]methylamino]phenyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 40908099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).